3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide

C22H22F3N3OS — CID 2975462

IUPAC3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCCC(=O)NC1CCCCC1
InChIInChI=1S/C22H22F3N3OS/c23-22(24,25)18-13-19(15-7-3-1-4-8-15)28-21(17(18)14-26)30-12-11-20(29)27-16-9-5-2-6-10-16/h1,3-4,7-8,13,16H,2,5-6,9-12H2,(H,27,29)
InChIKeyKTDMLSBJOKKLJV-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.57
Rot. Bonds6

About 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide

3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide (PubChem CID 2975462) has the molecular formula C22H22F3N3OS and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide
PubChem CID2975462
Molecular FormulaC22H22F3N3OS
Molecular Weight433.50 g/mol
Exact Mass433.14
IUPAC Name3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCCC(=O)NC1CCCCC1
InChIInChI=1S/C22H22F3N3OS/c23-22(24,25)18-13-19(15-7-3-1-4-8-15)28-21(17(18)14-26)30-12-11-20(29)27-16-9-5-2-6-10-16/h1,3-4,7-8,13,16H,2,5-6,9-12H2,(H,27,29)
InChIKeyKTDMLSBJOKKLJV-UHFFFAOYSA-N
XLogP5.57
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 16957377
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-cyclohexylacetamide
CID 3125700
2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3135060
2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 125117471
2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-pyridin-2-ylacetamide
CID 2712223
2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanyl-N-cyclohexylacetamide
CID 35177453
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-cyclohexylacetamide
CID 125117782
N-(4-chlorophenyl)-2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 3864121
2-(naphthalen-1-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 19257192
N-(2-bromophenyl)-3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide
CID 23804214
N-cyclohexyl-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetamide
CID 16876870
methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 4778337

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide?
The IUPAC name of 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide (CID 2975462) is 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide.
What is the SMILES notation for 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide?
The canonical SMILES for 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCCC(=O)NC1CCCCC1.
What is the InChIKey of 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide?
The InChIKey is KTDMLSBJOKKLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3OS/c23-22(24,25)18-13-19(15-7-3-1-4-8-15)28-21(17(18)14-26)30-12-11-20(29)27-16-9-5-2-6-10-16/h1,3-4,7-8,13,16H,2,5-6,9-12H2,(H,27,29).
What are the key properties of 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide?
3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide has a molecular weight of 433.50 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide is sourced from PubChem (CID 2975462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).