(4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone

C30H33Cl2N3O — CID 93492390

IUPAC(4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H33Cl2N3O/c31-27-14-13-25(28(32)20-27)21-33-15-7-12-26(22-33)30(36)35-18-16-34(17-19-35)29(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-11,13-14,20,26,29H,7,12,15-19,21-22H2/t26-/m0/s1
InChIKeyRSPUYDAFOUDYJP-SANMLTNESA-N
MW522.52 g/mol
LogP6.14
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone (PubChem CID 93492390) has the molecular formula C30H33Cl2N3O and a molecular weight of 522.52 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone
PubChem CID93492390
Molecular FormulaC30H33Cl2N3O
Molecular Weight522.52 g/mol
Exact Mass521.20
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H33Cl2N3O/c31-27-14-13-25(28(32)20-27)21-33-15-7-12-26(22-33)30(36)35-18-16-34(17-19-35)29(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-11,13-14,20,26,29H,7,12,15-19,21-22H2/t26-/m0/s1
InChIKeyRSPUYDAFOUDYJP-SANMLTNESA-N
XLogP6.14
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone with MolForge

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]methanone
CID 92851226
N-benzhydryl-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43925892
(4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone
CID 100685665
(4-benzhydrylpiperazin-1-yl)-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 2903813
N-benzyl-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43918749
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 93490238
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559692
(4-benzylpiperazin-1-yl)-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methanone
CID 93491661
1-[(2,4-dichlorophenyl)methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 43919181
[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 100778027
N-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43921942
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124831139

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone (CID 93492390) is (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone is O=C([C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone?
The InChIKey is RSPUYDAFOUDYJP-SANMLTNESA-N. The full InChI is InChI=1S/C30H33Cl2N3O/c31-27-14-13-25(28(32)20-27)21-33-15-7-12-26(22-33)30(36)35-18-16-34(17-19-35)29(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-11,13-14,20,26,29H,7,12,15-19,21-22H2/t26-/m0/s1.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone has a molecular weight of 522.52 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 93492390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).