(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide

C28H28ClFN4O — CID 124783119

IUPAC(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C28H28ClFN4O/c29-22-9-7-20(8-10-22)15-16-31-28(35)21-4-3-17-33(18-21)19-27-32-25-5-1-2-6-26(25)34(27)24-13-11-23(30)12-14-24/h1-2,5-14,21H,3-4,15-19H2,(H,31,35)/t21-/m1/s1
InChIKeyYCEUSYNMRJPVGP-OAQYLSRUSA-N
MW491.01 g/mol
LogP5.39
Rot. Bonds7

About (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide

(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 124783119) has the molecular formula C28H28ClFN4O and a molecular weight of 491.01 g/mol. Its IUPAC name is (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
PubChem CID124783119
Molecular FormulaC28H28ClFN4O
Molecular Weight491.01 g/mol
Exact Mass490.19
IUPAC Name(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C28H28ClFN4O/c29-22-9-7-20(8-10-22)15-16-31-28(35)21-4-3-17-33(18-21)19-27-32-25-5-1-2-6-26(25)34(27)24-13-11-23(30)12-14-24/h1-2,5-14,21H,3-4,15-19H2,(H,31,35)/t21-/m1/s1
InChIKeyYCEUSYNMRJPVGP-OAQYLSRUSA-N
XLogP5.39
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.01
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-chlorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124785999
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 124781385
(3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124781343
(3S)-N-(3-chloro-4-fluorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124781342
(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 124786185
(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 124824680
(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 124915385
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124794977
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 124814031
(3S)-N,N-dicyclohexyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124916392
(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N,N-dipropylpiperidine-3-carboxamide
CID 124808449
N-[2-(4-fluorophenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 16675747

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide (CID 124783119) is (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide is O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(F)cc2)C1.
What is the InChIKey of (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is YCEUSYNMRJPVGP-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28ClFN4O/c29-22-9-7-20(8-10-22)15-16-31-28(35)21-4-3-17-33(18-21)19-27-32-25-5-1-2-6-26(25)34(27)24-13-11-23(30)12-14-24/h1-2,5-14,21H,3-4,15-19H2,(H,31,35)/t21-/m1/s1.
What are the key properties of (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide?
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide has a molecular weight of 491.01 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 124783119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).