(5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one

C25H30ClNO3 — CID 163837418

IUPAC(5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one
SMILESCc1ccc([C@H]2NC(=O)C(C)(CC3COC(C)(C)O3)C[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H30ClNO3/c1-16-8-10-17(11-9-16)22-21(18-6-5-7-19(26)12-18)14-25(4,23(28)27-22)13-20-15-29-24(2,3)30-20/h5-12,20-22H,13-15H2,1-4H3,(H,27,28)/t20?,21-,22-,25?/m1/s1
InChIKeyOIZKPRVWLYXGHL-YCIYHOANSA-N
MW427.97 g/mol
LogP5.54
Rot. Bonds4

About (5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one

(5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one (PubChem CID 163837418) has the molecular formula C25H30ClNO3 and a molecular weight of 427.97 g/mol. Its IUPAC name is (5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one
PubChem CID163837418
Molecular FormulaC25H30ClNO3
Molecular Weight427.97 g/mol
Exact Mass427.19
IUPAC Name(5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one
SMILESCc1ccc([C@H]2NC(=O)C(C)(CC3COC(C)(C)O3)C[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H30ClNO3/c1-16-8-10-17(11-9-16)22-21(18-6-5-7-19(26)12-18)14-25(4,23(28)27-22)13-20-15-29-24(2,3)30-20/h5-12,20-22H,13-15H2,1-4H3,(H,27,28)/t20?,21-,22-,25?/m1/s1
InChIKeyOIZKPRVWLYXGHL-YCIYHOANSA-N
XLogP5.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.97
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one
CID 58573694
methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 67999888
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one
CID 70644799
(2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal
CID 129153505
(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(3S)-1-ethylsulfonylpentan-3-yl]-3-methylpiperidin-2-one
CID 58573576
(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1-(1-ethylsulfonylpent-1-en-3-yl)-3-methylpiperidin-2-one
CID 123900896
(4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile
CID 58573326
4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile
CID 149016103
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one
CID 122537195
(3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one
CID 170225553
(3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 89480944
2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118422603

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one?
The IUPAC name of (5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one (CID 163837418) is (5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one.
What is the SMILES notation for (5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one?
The canonical SMILES for (5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one is Cc1ccc([C@H]2NC(=O)C(C)(CC3COC(C)(C)O3)C[C@@H]2c2cccc(Cl)c2)cc1.
What is the InChIKey of (5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one?
The InChIKey is OIZKPRVWLYXGHL-YCIYHOANSA-N. The full InChI is InChI=1S/C25H30ClNO3/c1-16-8-10-17(11-9-16)22-21(18-6-5-7-19(26)12-18)14-25(4,23(28)27-22)13-20-15-29-24(2,3)30-20/h5-12,20-22H,13-15H2,1-4H3,(H,27,28)/t20?,21-,22-,25?/m1/s1.
What are the key properties of (5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one?
(5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one has a molecular weight of 427.97 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one is sourced from PubChem (CID 163837418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).