(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

C31H39Cl2NO5S — CID 123900896

IUPAC(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
SMILESCCC(C=CS(=O)(=O)CC)N1C(=O)[C@@](C)(C[C@H]2COC(C)(C)O2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H39Cl2NO5S/c1-6-25(15-16-40(36,37)7-2)34-28(21-11-13-23(32)14-12-21)27(22-9-8-10-24(33)17-22)19-31(5,29(34)35)18-26-20-38-30(3,4)39-26/h8-17,25-28H,6-7,18-20H2,1-5H3/t25?,26-,27+,28+,31-/m0/s1
InChIKeyGAZUQWJTDVQTLM-RVDYBPGZSA-N
MW608.63 g/mol
LogP7.33
Rot. Bonds9

About (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

(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 (PubChem CID 123900896) has the molecular formula C31H39Cl2NO5S and a molecular weight of 608.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123900896
Molecular FormulaC31H39Cl2NO5S
Molecular Weight608.63 g/mol
Exact Mass607.19
IUPAC Name(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
SMILESCCC(C=CS(=O)(=O)CC)N1C(=O)[C@@](C)(C[C@H]2COC(C)(C)O2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H39Cl2NO5S/c1-6-25(15-16-40(36,37)7-2)34-28(21-11-13-23(32)14-12-21)27(22-9-8-10-24(33)17-22)19-31(5,29(34)35)18-26-20-38-30(3,4)39-26/h8-17,25-28H,6-7,18-20H2,1-5H3/t25?,26-,27+,28+,31-/m0/s1
InChIKeyGAZUQWJTDVQTLM-RVDYBPGZSA-N
XLogP7.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one
CID 138642322
(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
(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
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 88546685
(2S)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 86660728
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one
CID 58573224
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde
CID 58573191
methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(1-oxobutan-2-yl)piperidin-3-yl]acetate
CID 88546698
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetamide
CID 58573752

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C=CS(=O)(=O)CC)N1C(=O)[C@@](C)(C[C@H]2COC(C)(C)O2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is GAZUQWJTDVQTLM-RVDYBPGZSA-N. The full InChI is InChI=1S/C31H39Cl2NO5S/c1-6-25(15-16-40(36,37)7-2)34-28(21-11-13-23(32)14-12-21)27(22-9-8-10-24(33)17-22)19-31(5,29(34)35)18-26-20-38-30(3,4)39-26/h8-17,25-28H,6-7,18-20H2,1-5H3/t25?,26-,27+,28+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 608.63 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123900896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).