Aprepitant

CAT: 1299-RM-A161800-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-A161800-04Size:100 mg

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CAS Number

170729-80-3

Synonyms

5- (((2R,3S) -2- ((R) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -3- (4-fluorophenyl) morpholino) methyl) -2,4-dihydro-3H-1,2,4-triazol-3-one

Molecular Formula

C23H21F7N4O3

Molecular Weight

534.42

Target Alternative Name

Aprepitant

Product Name Synonym

5- (((2R,3S) -2- ((R) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -3- (4-fluorophenyl) morpholino) methyl) -2,4-dihydro-3H-1,2,4-triazol-3-one

Chemical Information

Aprepitant

Aprepitant is a morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. It has a role as an antidepressant, a peripheral nervous system drug, an antiemetic, a neurokinin-1 receptor antagonist and a substance P receptor antagonist. It is a member of triazoles, a member of morpholines, a cyclic acetal and a member of (trifluoromethyl)benzenes.

CAS Number	170729-80-3
PubChem CID	135413536
IUPAC Name	3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
Molecular Formula	C23H21F7N4O3
Molecular Weight	534.4
XLogP	4.2
Topological Polar Surface Area	75.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Heavy Atom Count	37
Formal Charge	0
Complexity	810

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

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-/m1/s1

InChIKey

ATALOFNDEOCMKK-OITMNORJSA-N

Chemical Structure

2D Structure

CAS: 170729-80-3

CID: 135413536

Formula: C23H21F7N4O3

MW: 534.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	534.4
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Exact Mass	534.15018768
Monoisotopic Mass	534.15018768
Topological Polar Surface Area	75.2 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	810
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-10052-01	Aprepitant

Aprepitant

Chemical Information

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