(3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide

C16H13F3N2OS — CID 95594154

IUPAC(3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide
SMILESN#C[C@H](NC(=O)C[C@@H](c1ccccc1)C(F)(F)F)c1ccsc1
InChIInChI=1S/C16H13F3N2OS/c17-16(18,19)13(11-4-2-1-3-5-11)8-15(22)21-14(9-20)12-6-7-23-10-12/h1-7,10,13-14H,8H2,(H,21,22)/t13-,14-/m0/s1
InChIKeyUJZVXEFKLUFGCL-KBPBESRZSA-N
MW338.35 g/mol
LogP4.17
Rot. Bonds5

About (3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide

(3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide (PubChem CID 95594154) has the molecular formula C16H13F3N2OS and a molecular weight of 338.35 g/mol. Its IUPAC name is (3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide
PubChem CID95594154
Molecular FormulaC16H13F3N2OS
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name(3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide
SMILESN#C[C@H](NC(=O)C[C@@H](c1ccccc1)C(F)(F)F)c1ccsc1
InChIInChI=1S/C16H13F3N2OS/c17-16(18,19)13(11-4-2-1-3-5-11)8-15(22)21-14(9-20)12-6-7-23-10-12/h1-7,10,13-14H,8H2,(H,21,22)/t13-,14-/m0/s1
InChIKeyUJZVXEFKLUFGCL-KBPBESRZSA-N
XLogP4.17
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide with MolForge

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Related Compounds

N-[(R)-cyano(thiophen-3-yl)methyl]-2-(2,6-dimethoxyphenyl)acetamide
CID 97223164
3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
CID 119165660
(2S)-2-anilino-2-thiophen-3-ylacetonitrile
CID 40637942
4-methyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]pentanoic acid
CID 119188017
N-(1-amino-2-methylpropan-2-yl)-4,4,4-trifluoro-3-phenylbutanamide
CID 119523136
N-(1-amino-2,3-dimethylbutan-2-yl)-4,4,4-trifluoro-3-phenylbutanamide;hydrochloride
CID 119607171
N-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 95309465
N-[cyano(thiophen-3-yl)methyl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 75371252
(E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693330
(3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide
CID 95294333
(2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile
CID 98361679
N-(2-amino-1-cyclohexylethyl)-4,4,4-trifluoro-3-phenylbutanamide
CID 119590512

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide?
The IUPAC name of (3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide (CID 95594154) is (3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide is N#C[C@H](NC(=O)C[C@@H](c1ccccc1)C(F)(F)F)c1ccsc1.
What is the InChIKey of (3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide?
The InChIKey is UJZVXEFKLUFGCL-KBPBESRZSA-N. The full InChI is InChI=1S/C16H13F3N2OS/c17-16(18,19)13(11-4-2-1-3-5-11)8-15(22)21-14(9-20)12-6-7-23-10-12/h1-7,10,13-14H,8H2,(H,21,22)/t13-,14-/m0/s1.
What are the key properties of (3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide?
(3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide has a molecular weight of 338.35 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(R)-cyano(thiophen-3-yl)methyl]-4,4,4-trifluoro-3-phenylbutanamide is sourced from PubChem (CID 95594154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).