[(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone

C31H30BrCl2N5O2 — CID 124789703

IUPAC[(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1
InChIInChI=1S/C31H30BrCl2N5O2/c32-23-6-3-7-24(18-23)39-28-9-2-1-8-27(28)35-29(39)20-36-12-4-5-22(19-36)31(41)38-15-13-37(14-16-38)30(40)21-10-11-25(33)26(34)17-21/h1-3,6-11,17-18,22H,4-5,12-16,19-20H2/t22-/m1/s1
InChIKeyJGXOCHKFLKKATN-JOCHJYFZSA-N
MW655.42 g/mol
LogP6.29
Rot. Bonds5

About [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone

[(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone (PubChem CID 124789703) has the molecular formula C31H30BrCl2N5O2 and a molecular weight of 655.42 g/mol. Its IUPAC name is [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone
PubChem CID124789703
Molecular FormulaC31H30BrCl2N5O2
Molecular Weight655.42 g/mol
Exact Mass653.10
IUPAC Name[(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1
InChIInChI=1S/C31H30BrCl2N5O2/c32-23-6-3-7-24(18-23)39-28-9-2-1-8-27(28)35-29(39)20-36-12-4-5-22(19-36)31(41)38-15-13-37(14-16-38)30(40)21-10-11-25(33)26(34)17-21/h1-3,6-11,17-18,22H,4-5,12-16,19-20H2/t22-/m1/s1
InChIKeyJGXOCHKFLKKATN-JOCHJYFZSA-N
XLogP6.29
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.42
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde
CID 125113571
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124830643
[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone
CID 124800412
(4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124801387
(4-benzoylpiperazin-1-yl)-[1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124787780
[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone
CID 124914112
[(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 124836329
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide
CID 124785962
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124794977
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 124793174
(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide
CID 124825872
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 124818490

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone (CID 124789703) is [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1.
What is the InChIKey of [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone?
The InChIKey is JGXOCHKFLKKATN-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H30BrCl2N5O2/c32-23-6-3-7-24(18-23)39-28-9-2-1-8-27(28)35-29(39)20-36-12-4-5-22(19-36)31(41)38-15-13-37(14-16-38)30(40)21-10-11-25(33)26(34)17-21/h1-3,6-11,17-18,22H,4-5,12-16,19-20H2/t22-/m1/s1.
What are the key properties of [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone?
[(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone has a molecular weight of 655.42 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 124789703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).