N-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide

C28H29BrN4O — CID 20887020

IUPACN-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(Cn2c(N3CCC(C(=O)NCc4cccc(Br)c4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C28H29BrN4O/c1-20-9-11-21(12-10-20)19-33-26-8-3-2-7-25(26)31-28(33)32-15-13-23(14-16-32)27(34)30-18-22-5-4-6-24(29)17-22/h2-12,17,23H,13-16,18-19H2,1H3,(H,30,34)
InChIKeyRLDZXCCTUBVQOR-UHFFFAOYSA-N
MW517.47 g/mol
LogP5.69
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide

N-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide (PubChem CID 20887020) has the molecular formula C28H29BrN4O and a molecular weight of 517.47 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
PubChem CID20887020
Molecular FormulaC28H29BrN4O
Molecular Weight517.47 g/mol
Exact Mass516.15
IUPAC NameN-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(Cn2c(N3CCC(C(=O)NCc4cccc(Br)c4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C28H29BrN4O/c1-20-9-11-21(12-10-20)19-33-26-8-3-2-7-25(26)31-28(33)32-15-13-23(14-16-32)27(34)30-18-22-5-4-6-24(29)17-22/h2-12,17,23H,13-16,18-19H2,1H3,(H,30,34)
InChIKeyRLDZXCCTUBVQOR-UHFFFAOYSA-N
XLogP5.69
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide (CID 20887020) is N-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide is Cc1ccc(Cn2c(N3CCC(C(=O)NCc4cccc(Br)c4)CC3)nc3ccccc32)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?
The InChIKey is RLDZXCCTUBVQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O/c1-20-9-11-21(12-10-20)19-33-26-8-3-2-7-25(26)31-28(33)32-15-13-23(14-16-32)27(34)30-18-22-5-4-6-24(29)17-22/h2-12,17,23H,13-16,18-19H2,1H3,(H,30,34).
What are the key properties of N-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?
N-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide has a molecular weight of 517.47 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 20887020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).