(3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide

C22H21F3N2O2 — CID 176658521

IUPAC(3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide
SMILESC[C@@H](CC(=O)NC1(c2cccc(OCC(F)(F)F)c2)CC1)c1ccc(C#N)cc1
InChIInChI=1S/C22H21F3N2O2/c1-15(17-7-5-16(13-26)6-8-17)11-20(28)27-21(9-10-21)18-3-2-4-19(12-18)29-14-22(23,24)25/h2-8,12,15H,9-11,14H2,1H3,(H,27,28)/t15-/m0/s1
InChIKeyWMDVWMGKKBSWPM-HNNXBMFYSA-N
MW402.42 g/mol
LogP4.80
Rot. Bonds7

About (3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide

(3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide (PubChem CID 176658521) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is (3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide.

Molecular Properties

Compound Name(3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide
PubChem CID176658521
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name(3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide
SMILESC[C@@H](CC(=O)NC1(c2cccc(OCC(F)(F)F)c2)CC1)c1ccc(C#N)cc1
InChIInChI=1S/C22H21F3N2O2/c1-15(17-7-5-16(13-26)6-8-17)11-20(28)27-21(9-10-21)18-3-2-4-19(12-18)29-14-22(23,24)25/h2-8,12,15H,9-11,14H2,1H3,(H,27,28)/t15-/m0/s1
InChIKeyWMDVWMGKKBSWPM-HNNXBMFYSA-N
XLogP4.80
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-cyanophenyl)cyclopropyl]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide
CID 122153691
(6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one
CID 139428084
3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid
CID 70842739
3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile
CID 99770173
3-piperidin-4-yl-N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butanamide
CID 119806424
N-[1-(3-cyanophenyl)cyclopropyl]-2-(3-methylazetidin-1-yl)propanamide
CID 122153638
(3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide
CID 139414577
N-[1-(3-fluorophenyl)cyclopropyl]-3-piperidin-4-ylbutanamide
CID 119799474
(2S)-2-amino-N-[3-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 119291435
4-amino-N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]pentanamide
CID 120563496
1-amino-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119748696
3-[[1-(3-methoxyphenyl)cyclohexyl]amino]-2-methyl-3-oxopropanoic acid
CID 154870795

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide?
The IUPAC name of (3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide (CID 176658521) is (3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide.
What is the SMILES notation for (3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide?
The canonical SMILES for (3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide is C[C@@H](CC(=O)NC1(c2cccc(OCC(F)(F)F)c2)CC1)c1ccc(C#N)cc1.
What is the InChIKey of (3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide?
The InChIKey is WMDVWMGKKBSWPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-15(17-7-5-16(13-26)6-8-17)11-20(28)27-21(9-10-21)18-3-2-4-19(12-18)29-14-22(23,24)25/h2-8,12,15H,9-11,14H2,1H3,(H,27,28)/t15-/m0/s1.
What are the key properties of (3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide?
(3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide has a molecular weight of 402.42 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-cyanophenyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]butanamide is sourced from PubChem (CID 176658521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).