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

C33H38BrN5O — CID 124836329

IUPAC[(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
SMILESCC(C)c1ccccc1N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1
InChIInChI=1S/C33H38BrN5O/c1-24(2)28-12-3-5-14-30(28)37-17-19-38(20-18-37)33(40)25-9-8-16-36(22-25)23-32-35-29-13-4-6-15-31(29)39(32)27-11-7-10-26(34)21-27/h3-7,10-15,21,24-25H,8-9,16-20,22-23H2,1-2H3/t25-/m1/s1
InChIKeyXPTUSGJIPBGRPB-RUZDIDTESA-N
MW600.61 g/mol
LogP6.47
Rot. Bonds6

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

[(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone (PubChem CID 124836329) has the molecular formula C33H38BrN5O and a molecular weight of 600.61 g/mol. Its IUPAC name is [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
PubChem CID124836329
Molecular FormulaC33H38BrN5O
Molecular Weight600.61 g/mol
Exact Mass599.23
IUPAC Name[(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
SMILESCC(C)c1ccccc1N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1
InChIInChI=1S/C33H38BrN5O/c1-24(2)28-12-3-5-14-30(28)37-17-19-38(20-18-37)33(40)25-9-8-16-36(22-25)23-32-35-29-13-4-6-15-31(29)39(32)27-11-7-10-26(34)21-27/h3-7,10-15,21,24-25H,8-9,16-20,22-23H2,1-2H3/t25-/m1/s1
InChIKeyXPTUSGJIPBGRPB-RUZDIDTESA-N
XLogP6.47
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 56.47
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
[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone
CID 124914112
[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone
CID 124835639
[(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)-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
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 124793174
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 124835406
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124820679
(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-cyclohexylpiperidine-3-carboxamide
CID 124785962
(4-benzoylpiperazin-1-yl)-[1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124787780

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone (CID 124836329) is [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone is CC(C)c1ccccc1N1CCN(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-(2-propan-2-ylphenyl)piperazin-1-yl]methanone?
The InChIKey is XPTUSGJIPBGRPB-RUZDIDTESA-N. The full InChI is InChI=1S/C33H38BrN5O/c1-24(2)28-12-3-5-14-30(28)37-17-19-38(20-18-37)33(40)25-9-8-16-36(22-25)23-32-35-29-13-4-6-15-31(29)39(32)27-11-7-10-26(34)21-27/h3-7,10-15,21,24-25H,8-9,16-20,22-23H2,1-2H3/t25-/m1/s1.
What are the key properties of [(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone?
[(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone has a molecular weight of 600.61 g/mol, XLogP of 6.47, 6 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-(2-propan-2-ylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 124836329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).