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

C28H28ClFN4O2 — CID 124799324

IUPAC(3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(Cn2c(CN3CCC[C@@H](C(=O)Nc4ccc(F)c(Cl)c4)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H28ClFN4O2/c1-36-22-11-8-19(9-12-22)16-34-26-7-3-2-6-25(26)32-27(34)18-33-14-4-5-20(17-33)28(35)31-21-10-13-24(30)23(29)15-21/h2-3,6-13,15,20H,4-5,14,16-18H2,1H3,(H,31,35)/t20-/m1/s1
InChIKeyYHKCJHKLWONJAB-HXUWFJFHSA-N
MW507.01 g/mol
LogP5.74
Rot. Bonds7

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

(3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 124799324) has the molecular formula C28H28ClFN4O2 and a molecular weight of 507.01 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide
PubChem CID124799324
Molecular FormulaC28H28ClFN4O2
Molecular Weight507.01 g/mol
Exact Mass506.19
IUPAC Name(3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(Cn2c(CN3CCC[C@@H](C(=O)Nc4ccc(F)c(Cl)c4)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H28ClFN4O2/c1-36-22-11-8-19(9-12-22)16-34-26-7-3-2-6-25(26)32-27(34)18-33-14-4-5-20(17-33)28(35)31-21-10-13-24(30)23(29)15-21/h2-3,6-13,15,20H,4-5,14,16-18H2,1H3,(H,31,35)/t20-/m1/s1
InChIKeyYHKCJHKLWONJAB-HXUWFJFHSA-N
XLogP5.74
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 124805141
(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 124799226
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 124805025
(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 124818396
(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 124818397
(3R)-N-(2,5-dimethylphenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124893566
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 124798481
(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)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124831312
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 124804980
(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 124835412

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide (CID 124799324) is (3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide is COc1ccc(Cn2c(CN3CCC[C@@H](C(=O)Nc4ccc(F)c(Cl)c4)C3)nc3ccccc32)cc1.
What is the InChIKey of (3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is YHKCJHKLWONJAB-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H28ClFN4O2/c1-36-22-11-8-19(9-12-22)16-34-26-7-3-2-6-25(26)32-27(34)18-33-14-4-5-20(17-33)28(35)31-21-10-13-24(30)23(29)15-21/h2-3,6-13,15,20H,4-5,14,16-18H2,1H3,(H,31,35)/t20-/m1/s1.
What are the key properties of (3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide?
(3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide has a molecular weight of 507.01 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 124799324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).