2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide

C15H16ClF3N2OS — CID 7744021

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CSc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H16ClF3N2OS/c1-9(2)14(3,8-20)21-13(22)7-23-10-4-5-12(16)11(6-10)15(17,18)19/h4-6,9H,7H2,1-3H3,(H,21,22)/t14-/m1/s1
InChIKeyJRRHPAAWIYKKTK-CQSZACIVSA-N
MW364.82 g/mol
LogP4.51
Rot. Bonds5

About 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide

2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide (PubChem CID 7744021) has the molecular formula C15H16ClF3N2OS and a molecular weight of 364.82 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
PubChem CID7744021
Molecular FormulaC15H16ClF3N2OS
Molecular Weight364.82 g/mol
Exact Mass364.06
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CSc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H16ClF3N2OS/c1-9(2)14(3,8-20)21-13(22)7-23-10-4-5-12(16)11(6-10)15(17,18)19/h4-6,9H,7H2,1-3H3,(H,21,22)/t14-/m1/s1
InChIKeyJRRHPAAWIYKKTK-CQSZACIVSA-N
XLogP4.51
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.82
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 51883684
2-(4-bromophenyl)sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669494
2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]-N-methylacetamide
CID 8789728
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 16514513
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 7744043
2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 95292352
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(3,5-dimethylpyrazolidin-4-yl)acetamide
CID 52972735
2-(2-chloroanilino)-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 43015934
N-(butylcarbamoyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 8789742
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7744050
2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetyl]-methylamino]-N-methylacetamide
CID 8789689
N-(2-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7363976

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide (CID 7744021) is 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide is CC(C)[C@@](C)(C#N)NC(=O)CSc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
The InChIKey is JRRHPAAWIYKKTK-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16ClF3N2OS/c1-9(2)14(3,8-20)21-13(22)7-23-10-4-5-12(16)11(6-10)15(17,18)19/h4-6,9H,7H2,1-3H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide has a molecular weight of 364.82 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 7744021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).