2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide

C27H29ClFN3OS — CID 11605699

IUPAC2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCN(C)C1(Cc2ccc(F)cc2)CCC(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29ClFN3OS/c1-32(2)27(18-19-5-9-21(29)10-6-19)15-13-22(14-16-27)31-25(33)24-4-3-17-30-26(24)34-23-11-7-20(28)8-12-23/h3-12,17,22H,13-16,18H2,1-2H3,(H,31,33)
InChIKeyIUHVVIWILWTIJF-UHFFFAOYSA-N
MW498.07 g/mol
LogP6.24
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide

2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 11605699) has the molecular formula C27H29ClFN3OS and a molecular weight of 498.07 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID11605699
Molecular FormulaC27H29ClFN3OS
Molecular Weight498.07 g/mol
Exact Mass497.17
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCN(C)C1(Cc2ccc(F)cc2)CCC(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29ClFN3OS/c1-32(2)27(18-19-5-9-21(29)10-6-19)15-13-22(14-16-27)31-25(33)24-4-3-17-30-26(24)34-23-11-7-20(28)8-12-23/h3-12,17,22H,13-16,18H2,1-2H3,(H,31,33)
InChIKeyIUHVVIWILWTIJF-UHFFFAOYSA-N
XLogP6.24
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.07
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide (CID 11605699) is 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide is CN(C)C1(Cc2ccc(F)cc2)CCC(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is IUHVVIWILWTIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3OS/c1-32(2)27(18-19-5-9-21(29)10-6-19)15-13-22(14-16-27)31-25(33)24-4-3-17-30-26(24)34-23-11-7-20(28)8-12-23/h3-12,17,22H,13-16,18H2,1-2H3,(H,31,33).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide?
2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 498.07 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 11605699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).