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

C30H31BrFN5O — CID 124791223

IUPAC[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C30H31BrFN5O/c31-23-11-13-24(14-12-23)37-28-10-4-2-8-26(28)33-29(37)21-34-15-5-6-22(20-34)30(38)36-18-16-35(17-19-36)27-9-3-1-7-25(27)32/h1-4,7-14,22H,5-6,15-21H2/t22-/m0/s1
InChIKeyGGSRWZRZRFUYOE-QFIPXVFZSA-N
MW576.51 g/mol
LogP5.49
Rot. Bonds5

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

[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 124791223) has the molecular formula C30H31BrFN5O and a molecular weight of 576.51 g/mol. Its IUPAC name is [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID124791223
Molecular FormulaC30H31BrFN5O
Molecular Weight576.51 g/mol
Exact Mass575.17
IUPAC Name[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C30H31BrFN5O/c31-23-11-13-24(14-12-23)37-28-10-4-2-8-26(28)33-29(37)21-34-15-5-6-22(20-34)30(38)36-18-16-35(17-19-36)27-9-3-1-7-25(27)32/h1-4,7-14,22H,5-6,15-21H2/t22-/m0/s1
InChIKeyGGSRWZRZRFUYOE-QFIPXVFZSA-N
XLogP5.49
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.51
LogP ≤ 55.49
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-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
(4-benzoylpiperazin-1-yl)-[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124801387
[(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-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone
CID 124800412
[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
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124794977
[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 124792119
[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 124818740
(3S)-N-(4-bromophenyl)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124786075

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 124791223) is [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C([C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is GGSRWZRZRFUYOE-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H31BrFN5O/c31-23-11-13-24(14-12-23)37-28-10-4-2-8-26(28)33-29(37)21-34-15-5-6-22(20-34)30(38)36-18-16-35(17-19-36)27-9-3-1-7-25(27)32/h1-4,7-14,22H,5-6,15-21H2/t22-/m0/s1.
What are the key properties of [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 576.51 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 124791223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).