(3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

C23H25FN4O3S — CID 35859361

IUPAC(3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(Cn2ccnc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H25FN4O3S/c24-21-7-9-22(10-8-21)32(30,31)28-12-1-2-20(16-28)23(29)26-14-18-3-5-19(6-4-18)15-27-13-11-25-17-27/h3-11,13,17,20H,1-2,12,14-16H2,(H,26,29)/t20-/m1/s1
InChIKeyNIWBMKGEPACQDG-HXUWFJFHSA-N
MW456.54 g/mol
LogP2.79
Rot. Bonds7

About (3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

(3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 35859361) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is (3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID35859361
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name(3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(Cn2ccnc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H25FN4O3S/c24-21-7-9-22(10-8-21)32(30,31)28-12-1-2-20(16-28)23(29)26-14-18-3-5-19(6-4-18)15-27-13-11-25-17-27/h3-11,13,17,20H,1-2,12,14-16H2,(H,26,29)/t20-/m1/s1
InChIKeyNIWBMKGEPACQDG-HXUWFJFHSA-N
XLogP2.79
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 2983486
N-[(4-fluorophenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3242560
1-(4-fluorophenyl)sulfonyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 133168237
(3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 98222096
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168231
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 38529319
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 28550303
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 134034995
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 20911306
1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 55751300
1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 2969235

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (CID 35859361) is (3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1ccc(Cn2ccnc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is NIWBMKGEPACQDG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c24-21-7-9-22(10-8-21)32(30,31)28-12-1-2-20(16-28)23(29)26-14-18-3-5-19(6-4-18)15-27-13-11-25-17-27/h3-11,13,17,20H,1-2,12,14-16H2,(H,26,29)/t20-/m1/s1.
What are the key properties of (3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
(3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-fluorophenyl)sulfonyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 35859361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).