[(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone

C33H38ClN5O — CID 124793639

IUPAC[(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4Cc4ccc(Cl)cc4)C3)CC2)c(C)c1
InChIInChI=1S/C33H38ClN5O/c1-24-9-14-30(25(2)20-24)37-16-18-38(19-17-37)33(40)27-6-5-15-36(22-27)23-32-35-29-7-3-4-8-31(29)39(32)21-26-10-12-28(34)13-11-26/h3-4,7-14,20,27H,5-6,15-19,21-23H2,1-2H3/t27-/m1/s1
InChIKeyIHHFWVCVXULHBX-HHHXNRCGSA-N
MW556.15 g/mol
LogP5.92
Rot. Bonds6

About [(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone

[(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 124793639) has the molecular formula C33H38ClN5O and a molecular weight of 556.15 g/mol. Its IUPAC name is [(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID124793639
Molecular FormulaC33H38ClN5O
Molecular Weight556.15 g/mol
Exact Mass555.28
IUPAC Name[(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4Cc4ccc(Cl)cc4)C3)CC2)c(C)c1
InChIInChI=1S/C33H38ClN5O/c1-24-9-14-30(25(2)20-24)37-16-18-38(19-17-37)33(40)27-6-5-15-36(22-27)23-32-35-29-7-3-4-8-31(29)39(32)21-26-10-12-28(34)13-11-26/h3-4,7-14,20,27H,5-6,15-19,21-23H2,1-2H3/t27-/m1/s1
InChIKeyIHHFWVCVXULHBX-HHHXNRCGSA-N
XLogP5.92
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.15
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 124814675
[(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone
CID 124790886
[(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 124793127
[(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 124794142
[4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124830810
[4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124808962
[4-(3-chlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124831134
[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 124795518
[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124803223
(4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124824788
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124815112
[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 124820717

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone (CID 124793639) is [(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4Cc4ccc(Cl)cc4)C3)CC2)c(C)c1.
What is the InChIKey of [(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is IHHFWVCVXULHBX-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H38ClN5O/c1-24-9-14-30(25(2)20-24)37-16-18-38(19-17-37)33(40)27-6-5-15-36(22-27)23-32-35-29-7-3-4-8-31(29)39(32)21-26-10-12-28(34)13-11-26/h3-4,7-14,20,27H,5-6,15-19,21-23H2,1-2H3/t27-/m1/s1.
What are the key properties of [(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone?
[(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 556.15 g/mol, XLogP of 5.92, 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-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 124793639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).