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

C31H32BrN5O2 — CID 124801387

IUPAC(4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1
InChIInChI=1S/C31H32BrN5O2/c32-25-12-14-26(15-13-25)37-28-11-5-4-10-27(28)33-29(37)22-34-16-6-9-24(21-34)31(39)36-19-17-35(18-20-36)30(38)23-7-2-1-3-8-23/h1-5,7-8,10-15,24H,6,9,16-22H2/t24-/m1/s1
InChIKeyRYHHEPNKPLFDJV-XMMPIXPASA-N
MW586.53 g/mol
LogP4.98
Rot. Bonds5

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

(4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone (PubChem CID 124801387) has the molecular formula C31H32BrN5O2 and a molecular weight of 586.53 g/mol. Its IUPAC name is (4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
PubChem CID124801387
Molecular FormulaC31H32BrN5O2
Molecular Weight586.53 g/mol
Exact Mass585.17
IUPAC Name(4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1
InChIInChI=1S/C31H32BrN5O2/c32-25-12-14-26(15-13-25)37-28-11-5-4-10-27(28)33-29(37)22-34-16-6-9-24(21-34)31(39)36-19-17-35(18-20-36)30(38)23-7-2-1-3-8-23/h1-5,7-8,10-15,24H,6,9,16-22H2/t24-/m1/s1
InChIKeyRYHHEPNKPLFDJV-XMMPIXPASA-N
XLogP4.98
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone
CID 124800412
[(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-(4-ethylphenyl)piperazin-1-yl]methanone
CID 124835406
[(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-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 124835719
[(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-benzoylpiperazin-1-yl)-[1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124787780
4-[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carbonyl]piperazine-1-carbaldehyde
CID 125113571
[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 124792119
(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 (4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?
The IUPAC name of (4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone (CID 124801387) is (4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?
The canonical SMILES for (4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone is O=C(c1ccccc1)N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1.
What is the InChIKey of (4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?
The InChIKey is RYHHEPNKPLFDJV-XMMPIXPASA-N. The full InChI is InChI=1S/C31H32BrN5O2/c32-25-12-14-26(15-13-25)37-28-11-5-4-10-27(28)33-29(37)22-34-16-6-9-24(21-34)31(39)36-19-17-35(18-20-36)30(38)23-7-2-1-3-8-23/h1-5,7-8,10-15,24H,6,9,16-22H2/t24-/m1/s1.
What are the key properties of (4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?
(4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone has a molecular weight of 586.53 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 124801387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).