4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide

C22H15F3N4O2S — CID 1238359

IUPAC4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C22H15F3N4O2S/c23-22(24,25)17-10-18(13-4-2-1-3-5-13)29-21(16(17)11-26)32-12-19(30)28-15-8-6-14(7-9-15)20(27)31/h1-10H,12H2,(H2,27,31)(H,28,30)
InChIKeyRWECLVCNLHXPIL-UHFFFAOYSA-N
MW456.45 g/mol
LogP4.47
Rot. Bonds6

About 4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide

4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide (PubChem CID 1238359) has the molecular formula C22H15F3N4O2S and a molecular weight of 456.45 g/mol. Its IUPAC name is 4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide
PubChem CID1238359
Molecular FormulaC22H15F3N4O2S
Molecular Weight456.45 g/mol
Exact Mass456.09
IUPAC Name4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C22H15F3N4O2S/c23-22(24,25)17-10-18(13-4-2-1-3-5-13)29-21(16(17)11-26)32-12-19(30)28-15-8-6-14(7-9-15)20(27)31/h1-10H,12H2,(H2,27,31)(H,28,30)
InChIKeyRWECLVCNLHXPIL-UHFFFAOYSA-N
XLogP4.47
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-((3-Cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-phenylacetamide
CID 3288231
Ethyl 4-[({[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)amino]benzoate
CID 3858365
2-((3-Cyano-6-(4-F-PH)-4-(trifluoromethyl)-2-pyridinyl)thio)-N-phenylacetamide
CID 3854561
6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 569520
2-[2-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetylamino]-benzamide
CID 655086
2-{[2-(4-Methylphenyl)-2-oxoethyl]sulfanyl}-6-phenylpyridine-3-carbonitrile
CID 690226
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 983945
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 2241259
2-[(6-tert-butyl-3-cyano-4-phenylpyridin-2-yl)sulfanyl]-N-phenylpropanamide
CID 3166940
2-{[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 3476583
2-{[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 5078950
2-{[3-Cyano-6-phenyl-4-(trifluoromethyl)pyridin-2-YL]sulfanyl}-N-(2-cyanophenyl)acetamide
CID 15991104

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide (CID 1238359) is 4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is RWECLVCNLHXPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2S/c23-22(24,25)17-10-18(13-4-2-1-3-5-13)29-21(16(17)11-26)32-12-19(30)28-15-8-6-14(7-9-15)20(27)31/h1-10H,12H2,(H2,27,31)(H,28,30).
What are the key properties of 4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide?
4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 456.45 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 1238359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).