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

C27H29ClFN3OS — CID 11677692

IUPAC2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCN(C)C1(Cc2cccc(F)c2)CCC(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29ClFN3OS/c1-32(2)27(18-19-5-3-6-21(29)17-19)14-12-22(13-15-27)31-25(33)24-7-4-16-30-26(24)34-23-10-8-20(28)9-11-23/h3-11,16-17,22H,12-15,18H2,1-2H3,(H,31,33)
InChIKeySZXYXCBWELKFAH-UHFFFAOYSA-N
MW498.07 g/mol
LogP6.24
Rot. Bonds7

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

2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 11677692) 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-[(3-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID11677692
Molecular FormulaC27H29ClFN3OS
Molecular Weight498.07 g/mol
Exact Mass497.17
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCN(C)C1(Cc2cccc(F)c2)CCC(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29ClFN3OS/c1-32(2)27(18-19-5-3-6-21(29)17-19)14-12-22(13-15-27)31-25(33)24-7-4-16-30-26(24)34-23-10-8-20(28)9-11-23/h3-11,16-17,22H,12-15,18H2,1-2H3,(H,31,33)
InChIKeySZXYXCBWELKFAH-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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide (CID 11677692) is 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide is CN(C)C1(Cc2cccc(F)c2)CCC(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is SZXYXCBWELKFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3OS/c1-32(2)27(18-19-5-3-6-21(29)17-19)14-12-22(13-15-27)31-25(33)24-7-4-16-30-26(24)34-23-10-8-20(28)9-11-23/h3-11,16-17,22H,12-15,18H2,1-2H3,(H,31,33).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide?
2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(3-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-[(3-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 11677692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).