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

C31H32ClF2N5O — CID 124790886

IUPAC[(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CCCN(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C31H32ClF2N5O/c32-24-9-7-22(8-10-24)19-39-29-6-2-1-5-27(29)35-30(39)21-36-13-3-4-23(20-36)31(40)38-16-14-37(15-17-38)28-12-11-25(33)18-26(28)34/h1-2,5-12,18,23H,3-4,13-17,19-21H2/t23-/m0/s1
InChIKeyFJVUTYANCLFBOR-QHCPKHFHSA-N
MW564.08 g/mol
LogP5.58
Rot. Bonds6

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

[(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone (PubChem CID 124790886) has the molecular formula C31H32ClF2N5O and a molecular weight of 564.08 g/mol. Its IUPAC name is [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone
PubChem CID124790886
Molecular FormulaC31H32ClF2N5O
Molecular Weight564.08 g/mol
Exact Mass563.23
IUPAC Name[(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CCCN(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C31H32ClF2N5O/c32-24-9-7-22(8-10-24)19-39-29-6-2-1-5-27(29)35-30(39)21-36-13-3-4-23(20-36)31(40)38-16-14-37(15-17-38)28-12-11-25(33)18-26(28)34/h1-2,5-12,18,23H,3-4,13-17,19-21H2/t23-/m0/s1
InChIKeyFJVUTYANCLFBOR-QHCPKHFHSA-N
XLogP5.58
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.08
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 124793127
[(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 124793639
[(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-(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
[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 124795518
[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
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124794977
[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124803223
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 124791223
(4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124824788

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone (CID 124790886) is [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone is O=C([C@H]1CCCN(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1)N1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone?
The InChIKey is FJVUTYANCLFBOR-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H32ClF2N5O/c32-24-9-7-22(8-10-24)19-39-29-6-2-1-5-27(29)35-30(39)21-36-13-3-4-23(20-36)31(40)38-16-14-37(15-17-38)28-12-11-25(33)18-26(28)34/h1-2,5-12,18,23H,3-4,13-17,19-21H2/t23-/m0/s1.
What are the key properties of [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone?
[(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone has a molecular weight of 564.08 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 124790886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).