Fosaprepitant

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CAT#:1596-AR-A02339-02Size:25 Units

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CAS Number

172673-20-0

Synonyms

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

Molecular Formula

C23H22F7N4O6P

Molecular Weight

614.42

API Name

Aprepitant

Chemical Information

Fosaprepitant

Fosaprepitant is a morpholine derivative that is the (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2R,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid. It has a role as a prodrug, an antiemetic and a neurokinin-1 receptor antagonist. It is a phosphoramide, a member of triazoles, a member of morpholines, a cyclic acetal and a member of (trifluoromethyl)benzenes. It is a conjugate acid of a fosaprepitant(2-).

CAS Number	172673-20-0
PubChem CID	135413538
IUPAC Name	[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
Molecular Formula	C23H22F7N4O6P
Molecular Weight	614.4
XLogP	1
Topological Polar Surface Area	124
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	7
Heavy Atom Count	41
Formal Charge	0
Complexity	997

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=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F

InChI

InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1

InChIKey

BARDROPHSZEBKC-OITMNORJSA-N

Chemical Structure

2D Structure

CAS: 172673-20-0

CID: 135413538

Formula: C23H22F7N4O6P

MW: 614.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	614.4
XLogP3	1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	7
Exact Mass	614.11651857
Monoisotopic Mass	614.11651857
Topological Polar Surface Area	124 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	997
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
B1272-5.1	Fosaprepitant
456513-01	Monobenzyl Fosaprepitant
012622	Fosaprepitant Dimeglumine
TRC-F727390-100MG	Fosaprepitant Morpholine
RM-F191601-01	Fosaprepitant Impurity A
HY-14407A-01	Fosaprepitant (dimeglumine)
TRC-D295760-75MG	Desfluoro Fosaprepitant

Fosaprepitant

Chemical Information

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