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Impurities and reference standards

ent-Aprepitant

Also known as 3H-1,2,4-Triazol-3-one, 5-(((2S,3R)-2-((1S)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-, 5-(((2S,3R)-2-((1S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-3H-1,2,4-triazol-3-one, Aprepitant Impurity M

CAS 172822-29-6Formula C23H21F7N4O3Molar mass 534.43 g/molEC 807-169-7
GHS signal word: Warning. Pictograms: Harmful or irritant
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ent-Aprepitant chemical structure, C23H21F7N4O3, CAS 172822-29-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
172822-29-6
Formula
C23H21F7N4O3
Molar mass
534.43 g/mol
EC number
807-169-7
HS code
293499
Category
Impurities and reference standards

What is ent-Aprepitant?

Plain description, key identifiers and synonyms

ent-Aprepitant is a chemical substance with the molecular formula C23H21F7N4O3 and a molar mass of 534.43 g/mol. Its CAS registry number is 172822-29-6. The IUPAC name is 3-[[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3-[[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CAS number
172822-29-6 CAS number cross-checked
EC number
807-169-7
Molecular formula
C23H21F7N4O3
UNII
CV944ASG28
InChIKey
ATALOFNDEOCMKK-KNMUDHKVSA-N
InChI
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m0/s1
Canonical SMILES
CC(OC1OCCN(Cc2n[nH]c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Isomeric SMILES
C[C@@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2[C@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F

Synonyms

  • 3H-1,2,4-Triazol-3-one, 5-(((2S,3R)-2-((1S)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-
  • 5-(((2S,3R)-2-((1S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-3H-1,2,4-triazol-3-one
  • Aprepitant Impurity M
  • 5-(((2S,3R)-2-((S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1,2-dihydro-3H-1,2,4-triazol-3-one
  • 3-(((2S,3R)-2-((S)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-5(4H)-one
  • 3-[[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
  • 3-[[(2S,3R)-2-[(S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholino]methyl]-1H-1,2,4-triazol-5(4H)-one ((S,R,S)-Aprepitant)
  • Aprepitant, (-)-
  • [2S-[2a(R*),3a]]-5-[[2-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-d
  • 5-[[(2S,3R)-2-[(1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol- 3-one
  • 5-[[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
  • 5-{[(2S,3R)-2-{(1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2-dihydro-3H-1,2,4-triazol-3-one

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
534.43 g/molcalc.
Exact mass
534.1502 Dacalc.
LogP (octanol/water)
4.95calc.
Topological polar surface area
83.24 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
6calc.
Heavy atoms
37calc.
Rings
4calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.39calc.
Formal charge
0calc.
Stereocentres
3calc.
Lipinski rule of five
Passes (1 violation)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=c1[nH]nc(CN2CCOC(OCc3ccccc3)C2c2ccccc2)[nH]1

O=c1[nH]nc(CN2CCOC(OCc3ccccc3)C2c2ccccc2)[nH]1

4 rings, 27 atoms.

27 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H302Harmful if swallowed.
  • H413May cause long lasting harmful effects to aquatic life.
Precautionary statements (6)
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P273Avoid release to the environment.
  • P301 + P317If swallowed: Get medical help.
  • P330Rinse mouth.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code ent-Aprepitant is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for ent-Aprepitant is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about ent-Aprepitant, based on the data on this page

What is ent-Aprepitant?

ent-Aprepitant is a chemical substance with the molecular formula C23H21F7N4O3 and a molar mass of 534.43 g/mol. Its CAS registry number is 172822-29-6. The IUPAC name is 3-[[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

What is the CAS number of ent-Aprepitant?

The CAS registry number of ent-Aprepitant is 172822-29-6.

What is the molecular formula and weight of ent-Aprepitant?

The molecular formula of ent-Aprepitant is C23H21F7N4O3 and its molar mass is 534.43 g/mol.

Is ent-Aprepitant hazardous?

ent-Aprepitant carries the GHS signal word "Warning". Main hazards: harmful if swallowed, may cause long lasting harmful effects to aquatic life. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of ent-Aprepitant?

ent-Aprepitant is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy ent-Aprepitant?

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What is the price of ent-Aprepitant?

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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