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

C27H29ClFN3OS — CID 11591379

IUPAC2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCN(C)C1(Cc2ccccc2F)CCC(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29ClFN3OS/c1-32(2)27(18-19-6-3-4-8-24(19)29)15-13-21(14-16-27)31-25(33)23-7-5-17-30-26(23)34-22-11-9-20(28)10-12-22/h3-12,17,21H,13-16,18H2,1-2H3,(H,31,33)
InChIKeyPTXPONBVKISFNC-UHFFFAOYSA-N
MW498.07 g/mol
LogP6.24
Rot. Bonds7

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

2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 11591379) 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-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID11591379
Molecular FormulaC27H29ClFN3OS
Molecular Weight498.07 g/mol
Exact Mass497.17
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCN(C)C1(Cc2ccccc2F)CCC(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29ClFN3OS/c1-32(2)27(18-19-6-3-4-8-24(19)29)15-13-21(14-16-27)31-25(33)23-7-5-17-30-26(23)34-22-11-9-20(28)10-12-22/h3-12,17,21H,13-16,18H2,1-2H3,(H,31,33)
InChIKeyPTXPONBVKISFNC-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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Related Compounds

2-(4-bromophenyl)sulfanyl-N-cyclopropylpyridine-3-carboxamide
CID 47100478
N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide
CID 87461798
N-cyclopropyl-2-methylsulfanylpyridine-3-carboxamide
CID 26736800
2-(4-bromophenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide
CID 55514779
N-butan-2-yl-2-(4-chlorophenyl)sulfanylpyridine-3-carboxamide
CID 4784859
N-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
CID 9118983
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
CID 9118982
N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
CID 95304804
2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide
CID 134037313
N-(3,3-dimethylcyclopentyl)-2-methylsulfanylpyridine-3-carboxamide
CID 113345445
2-(4-chlorophenyl)sulfanylpyridine-3-carboxamide
CID 725071
N-(1-cyclopropylpyrrolidin-3-yl)-2-phenylsulfanylpyridine-3-carboxamide
CID 47074740

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide (CID 11591379) is 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide is CN(C)C1(Cc2ccccc2F)CCC(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is PTXPONBVKISFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3OS/c1-32(2)27(18-19-6-3-4-8-24(19)29)15-13-21(14-16-27)31-25(33)23-7-5-17-30-26(23)34-22-11-9-20(28)10-12-22/h3-12,17,21H,13-16,18H2,1-2H3,(H,31,33).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide?
2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(2-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-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 11591379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).