1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide

C24H26ClFN4O3S — CID 99957515

IUPAC1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C24H26ClFN4O3S/c1-17-27-11-14-30(17)20-7-5-18(6-8-20)15-28-24(31)19-9-12-29(13-10-19)34(32,33)16-21-22(25)3-2-4-23(21)26/h2-8,11,14,19H,9-10,12-13,15-16H2,1H3,(H,28,31)
InChIKeyUEUMKTDPZOKVQS-UHFFFAOYSA-N
MW505.02 g/mol
LogP3.83
Rot. Bonds7

About 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide

1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 99957515) has the molecular formula C24H26ClFN4O3S and a molecular weight of 505.02 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID99957515
Molecular FormulaC24H26ClFN4O3S
Molecular Weight505.02 g/mol
Exact Mass504.14
IUPAC Name1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C24H26ClFN4O3S/c1-17-27-11-14-30(17)20-7-5-18(6-8-20)15-28-24(31)19-9-12-29(13-10-19)34(32,33)16-21-22(25)3-2-4-23(21)26/h2-8,11,14,19H,9-10,12-13,15-16H2,1H3,(H,28,31)
InChIKeyUEUMKTDPZOKVQS-UHFFFAOYSA-N
XLogP3.83
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46778775
1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 43915483
1-(2-chloro-6-fluorophenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]methanesulfonamide
CID 99951684
1-[(4-chlorophenyl)methylsulfonyl]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 30392834
1-[(2-chlorophenyl)methylsulfonyl]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 28631876
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 43908416
1-ethylsulfonyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 50945213
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 92642655
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 92642670
(3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95118696
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(3-chlorophenyl)piperidine-4-carboxamide
CID 92642656
1-(4-fluorophenyl)sulfonyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 133168237

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide (CID 99957515) is 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide is Cc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is UEUMKTDPZOKVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O3S/c1-17-27-11-14-30(17)20-7-5-18(6-8-20)15-28-24(31)19-9-12-29(13-10-19)34(32,33)16-21-22(25)3-2-4-23(21)26/h2-8,11,14,19H,9-10,12-13,15-16H2,1H3,(H,28,31).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide?
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 99957515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).