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

C32H36BrN5O — CID 124835639

IUPAC[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone
SMILESCCc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1
InChIInChI=1S/C32H36BrN5O/c1-2-24-8-3-5-11-29(24)36-18-20-37(21-19-36)32(39)25-9-7-17-35(22-25)23-31-34-28-10-4-6-12-30(28)38(31)27-15-13-26(33)14-16-27/h3-6,8,10-16,25H,2,7,9,17-23H2,1H3/t25-/m1/s1
InChIKeyZTJFTHYDMANINC-RUZDIDTESA-N
MW586.58 g/mol
LogP5.91
Rot. Bonds6

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

[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone (PubChem CID 124835639) has the molecular formula C32H36BrN5O and a molecular weight of 586.58 g/mol. Its IUPAC name is [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone
PubChem CID124835639
Molecular FormulaC32H36BrN5O
Molecular Weight586.58 g/mol
Exact Mass585.21
IUPAC Name[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone
SMILESCCc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1
InChIInChI=1S/C32H36BrN5O/c1-2-24-8-3-5-11-29(24)36-18-20-37(21-19-36)32(39)25-9-7-17-35(22-25)23-31-34-28-10-4-6-12-30(28)38(31)27-15-13-26(33)14-16-27/h3-6,8,10-16,25H,2,7,9,17-23H2,1H3/t25-/m1/s1
InChIKeyZTJFTHYDMANINC-RUZDIDTESA-N
XLogP5.91
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
(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-(2-chlorobenzoyl)piperazin-1-yl]methanone
CID 124800412
[4-(2-ethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124821934
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124820679
[(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]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone
CID 124914112
[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 124818740
[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 124792119

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone (CID 124835639) is [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone is CCc1ccccc1N1CCN(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-ethylphenyl)piperazin-1-yl]methanone?
The InChIKey is ZTJFTHYDMANINC-RUZDIDTESA-N. The full InChI is InChI=1S/C32H36BrN5O/c1-2-24-8-3-5-11-29(24)36-18-20-37(21-19-36)32(39)25-9-7-17-35(22-25)23-31-34-28-10-4-6-12-30(28)38(31)27-15-13-26(33)14-16-27/h3-6,8,10-16,25H,2,7,9,17-23H2,1H3/t25-/m1/s1.
What are the key properties of [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone?
[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone has a molecular weight of 586.58 g/mol, XLogP of 5.91, 6 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-ethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 124835639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).