1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one

C31H34Cl2N2O2 — CID 139678222

IUPAC1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one
SMILESO=C1CCC(CCC2CC(O)(c3ccccc3)CCN2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C31H34Cl2N2O2/c32-27-12-11-25(19-28(27)33)30(16-14-29(36)35(22-30)21-23-7-3-1-4-8-23)15-13-26-20-31(37,17-18-34-26)24-9-5-2-6-10-24/h1-12,19,26,34,37H,13-18,20-22H2
InChIKeyVHYQEPMDEUEAKK-UHFFFAOYSA-N
MW537.53 g/mol
LogP6.47
Rot. Bonds7

About 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one

1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one (PubChem CID 139678222) has the molecular formula C31H34Cl2N2O2 and a molecular weight of 537.53 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one
PubChem CID139678222
Molecular FormulaC31H34Cl2N2O2
Molecular Weight537.53 g/mol
Exact Mass536.20
IUPAC Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one
SMILESO=C1CCC(CCC2CC(O)(c3ccccc3)CCN2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C31H34Cl2N2O2/c32-27-12-11-25(19-28(27)33)30(16-14-29(36)35(22-30)21-23-7-3-1-4-8-23)15-13-26-20-31(37,17-18-34-26)24-9-5-2-6-10-24/h1-12,19,26,34,37H,13-18,20-22H2
InChIKeyVHYQEPMDEUEAKK-UHFFFAOYSA-N
XLogP6.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
CID 11827396
1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 54112515
3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride
CID 70181106
2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate
CID 54160351
6-(3,4-dichlorophenyl)-6-[2-(4-hydroxy-2-oxo-4-phenylpiperidin-1-yl)ethyl]-4-[(4-phenylphenyl)methyl]morpholin-3-one;hydrate;hydrochloride
CID 70186280
1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethoxy]piperidin-2-one
CID 19692506
N-[1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]oxyethyl]-4-phenylpiperidin-4-yl]acetamide;hydrochloride
CID 19692485
5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1-pyridin-2-ylpiperidin-2-one
CID 22061388
4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperidine-1-sulfonamide
CID 102007115
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one
CID 22376640
bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride
CID 131721073
4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide
CID 11049450

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one?
The IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one (CID 139678222) is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one.
What is the SMILES notation for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one?
The canonical SMILES for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one is O=C1CCC(CCC2CC(O)(c3ccccc3)CCN2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one?
The InChIKey is VHYQEPMDEUEAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N2O2/c32-27-12-11-25(19-28(27)33)30(16-14-29(36)35(22-30)21-23-7-3-1-4-8-23)15-13-26-20-31(37,17-18-34-26)24-9-5-2-6-10-24/h1-12,19,26,34,37H,13-18,20-22H2.
What are the key properties of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one?
1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one has a molecular weight of 537.53 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one is sourced from PubChem (CID 139678222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).