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

C31H31BrClN5O2 — CID 124800412

IUPAC[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1
InChIInChI=1S/C31H31BrClN5O2/c32-23-11-13-24(14-12-23)38-28-10-4-3-9-27(28)34-29(38)21-35-15-5-6-22(20-35)30(39)36-16-18-37(19-17-36)31(40)25-7-1-2-8-26(25)33/h1-4,7-14,22H,5-6,15-21H2/t22-/m1/s1
InChIKeyOYDGXEWGGXGYOI-JOCHJYFZSA-N
MW620.98 g/mol
LogP5.64
Rot. Bonds5

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

[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone (PubChem CID 124800412) has the molecular formula C31H31BrClN5O2 and a molecular weight of 620.98 g/mol. Its IUPAC name is [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone
PubChem CID124800412
Molecular FormulaC31H31BrClN5O2
Molecular Weight620.98 g/mol
Exact Mass619.13
IUPAC Name[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1
InChIInChI=1S/C31H31BrClN5O2/c32-23-11-13-24(14-12-23)38-28-10-4-3-9-27(28)34-29(38)21-35-15-5-6-22(20-35)30(39)36-16-18-37(19-17-36)31(40)25-7-1-2-8-26(25)33/h1-4,7-14,22H,5-6,15-21H2/t22-/m1/s1
InChIKeyOYDGXEWGGXGYOI-JOCHJYFZSA-N
XLogP5.64
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.98
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124801387
[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 124835719
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 124835406
[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone
CID 124835639
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 124791223
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 124818490
[(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]methanone
CID 124789703
(3S)-N-(4-bromophenyl)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124786075
4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde
CID 125113571
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124794977
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 124781385
(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dicyclohexylpiperidine-3-carboxamide
CID 124795278

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone (CID 124800412) is [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone is O=C(c1ccccc1Cl)N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1.
What is the InChIKey of [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone?
The InChIKey is OYDGXEWGGXGYOI-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H31BrClN5O2/c32-23-11-13-24(14-12-23)38-28-10-4-3-9-27(28)34-29(38)21-35-15-5-6-22(20-35)30(39)36-16-18-37(19-17-36)31(40)25-7-1-2-8-26(25)33/h1-4,7-14,22H,5-6,15-21H2/t22-/m1/s1.
What are the key properties of [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone?
[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone has a molecular weight of 620.98 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 124800412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).