(R,R,R)-Aprepitant

C₂₃H₂₁F₇N₄O₃CAS 1148113-53-4534.43 g/mol

Open in Covalent MOL file

Acetal Alkyl halide Aryl halide Ether Tertiary amine

Properties

Molecular formula: C₂₃H₂₁F₇N₄O₃
Molar mass: 534.43 g/mol
Exact mass: 534.1502 Da
logP: 4.95Crippen estimate
Polar surface area: 83.2 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 6
Stereocentres: R, R, Rin SMILES atom order

Identifiers

CAS number

1148113-53-4

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

InChIKey

ATALOFNDEOCMKK-TVNIXMEMSA-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-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with (R,R,R)-Aprepitant

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Same formula

(1S,2R,3R)-Aprepitant1242175-34-3 Aprepitant170729-80-3

Elsewhere

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