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

C26H27ClFN3OS — CID 11698730

IUPAC2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]pyridine-3-carboxamide
SMILESCN(C)C1(c2cccc(F)c2)CCC(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H27ClFN3OS/c1-31(2)26(18-5-3-6-20(28)17-18)14-12-21(13-15-26)30-24(32)23-7-4-16-29-25(23)33-22-10-8-19(27)9-11-22/h3-11,16-17,21H,12-15H2,1-2H3,(H,30,32)
InChIKeyQDBPOHGSAYDWMB-UHFFFAOYSA-N
MW484.04 g/mol
LogP6.15
Rot. Bonds6

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

2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]pyridine-3-carboxamide (PubChem CID 11698730) has the molecular formula C26H27ClFN3OS and a molecular weight of 484.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]pyridine-3-carboxamide
PubChem CID11698730
Molecular FormulaC26H27ClFN3OS
Molecular Weight484.04 g/mol
Exact Mass483.15
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]pyridine-3-carboxamide
SMILESCN(C)C1(c2cccc(F)c2)CCC(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H27ClFN3OS/c1-31(2)26(18-5-3-6-20(28)17-18)14-12-21(13-15-26)30-24(32)23-7-4-16-29-25(23)33-22-10-8-19(27)9-11-22/h3-11,16-17,21H,12-15H2,1-2H3,(H,30,32)
InChIKeyQDBPOHGSAYDWMB-UHFFFAOYSA-N
XLogP6.15
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]pyridine-3-carboxamide (CID 11698730) is 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]pyridine-3-carboxamide is CN(C)C1(c2cccc(F)c2)CCC(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]pyridine-3-carboxamide?
The InChIKey is QDBPOHGSAYDWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3OS/c1-31(2)26(18-5-3-6-20(28)17-18)14-12-21(13-15-26)30-24(32)23-7-4-16-29-25(23)33-22-10-8-19(27)9-11-22/h3-11,16-17,21H,12-15H2,1-2H3,(H,30,32).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]pyridine-3-carboxamide?
2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]pyridine-3-carboxamide has a molecular weight of 484.04 g/mol, XLogP of 6.15, 6 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-(3-fluorophenyl)cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 11698730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).