(4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone

C31H27ClN4O — CID 100580549

IUPAC(4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H27ClN4O/c32-26-15-16-27-28(21-26)34-30(33-27)24-11-13-25(14-12-24)31(37)36-19-17-35(18-20-36)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,21,29H,17-20H2,(H,33,34)
InChIKeyWQKPFSZSQGFJTI-UHFFFAOYSA-N
MW507.04 g/mol
LogP6.43
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone

(4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone (PubChem CID 100580549) has the molecular formula C31H27ClN4O and a molecular weight of 507.04 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone
PubChem CID100580549
Molecular FormulaC31H27ClN4O
Molecular Weight507.04 g/mol
Exact Mass506.19
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H27ClN4O/c32-26-15-16-27-28(21-26)34-30(33-27)24-11-13-25(14-12-24)31(37)36-19-17-35(18-20-36)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,21,29H,17-20H2,(H,33,34)
InChIKeyWQKPFSZSQGFJTI-UHFFFAOYSA-N
XLogP6.43
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.04
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone
CID 100580536
phenyl-[3-[4-(2-phenyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840430
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 92769694
[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-piperidin-1-ylmethanone
CID 25197901
(4-benzhydrylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 1343328
(4-benzhydrylpiperazin-1-yl)-quinoxalin-6-ylmethanone
CID 9337084
(4-benzhydrylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 1083374
(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone
CID 2872605
2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 10155700
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(6-fluoro-3-pyridinyl)methanone
CID 166403271
[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 92768612

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone (CID 100580549) is (4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone is O=C(c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone?
The InChIKey is WQKPFSZSQGFJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O/c32-26-15-16-27-28(21-26)34-30(33-27)24-11-13-25(14-12-24)31(37)36-19-17-35(18-20-36)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,21,29H,17-20H2,(H,33,34).
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone?
(4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone has a molecular weight of 507.04 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone is sourced from PubChem (CID 100580549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).