1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide

C27H33BrN4O — CID 123979346

IUPAC1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide
SMILESCc1cc2nc(C3(N4CCC(C(N)=O)CC4)CCCC3)n(Cc3ccc(Br)cc3)c2cc1C
InChIInChI=1S/C27H33BrN4O/c1-18-15-23-24(16-19(18)2)32(17-20-5-7-22(28)8-6-20)26(30-23)27(11-3-4-12-27)31-13-9-21(10-14-31)25(29)33/h5-8,15-16,21H,3-4,9-14,17H2,1-2H3,(H2,29,33)
InChIKeyMAYDHBGOUQXHRK-UHFFFAOYSA-N
MW509.49 g/mol
LogP5.43
Rot. Bonds5

About 1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide

1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide (PubChem CID 123979346) has the molecular formula C27H33BrN4O and a molecular weight of 509.49 g/mol. Its IUPAC name is 1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide
PubChem CID123979346
Molecular FormulaC27H33BrN4O
Molecular Weight509.49 g/mol
Exact Mass508.18
IUPAC Name1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide
SMILESCc1cc2nc(C3(N4CCC(C(N)=O)CC4)CCCC3)n(Cc3ccc(Br)cc3)c2cc1C
InChIInChI=1S/C27H33BrN4O/c1-18-15-23-24(16-19(18)2)32(17-20-5-7-22(28)8-6-20)26(30-23)27(11-3-4-12-27)31-13-9-21(10-14-31)25(29)33/h5-8,15-16,21H,3-4,9-14,17H2,1-2H3,(H2,29,33)
InChIKeyMAYDHBGOUQXHRK-UHFFFAOYSA-N
XLogP5.43
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide (CID 123979346) is 1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide is Cc1cc2nc(C3(N4CCC(C(N)=O)CC4)CCCC3)n(Cc3ccc(Br)cc3)c2cc1C.
What is the InChIKey of 1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide?
The InChIKey is MAYDHBGOUQXHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN4O/c1-18-15-23-24(16-19(18)2)32(17-20-5-7-22(28)8-6-20)26(30-23)27(11-3-4-12-27)31-13-9-21(10-14-31)25(29)33/h5-8,15-16,21H,3-4,9-14,17H2,1-2H3,(H2,29,33).
What are the key properties of 1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide?
1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide has a molecular weight of 509.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]cyclopentyl]piperidine-4-carboxamide is sourced from PubChem (CID 123979346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).