5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one

C30H37Cl2NOS — CID 123642244

IUPAC5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one
SMILESC=CCC1(CCC)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CSCC)C2CC2)C1=O
InChIInChI=1S/C30H37Cl2NOS/c1-4-16-30(17-5-2)19-26(23-8-7-9-25(32)18-23)28(22-12-14-24(31)15-13-22)33(29(30)34)27(20-35-6-3)21-10-11-21/h4,7-9,12-15,18,21,26-28H,1,5-6,10-11,16-17,19-20H2,2-3H3
InChIKeyLVZFGIKXXGNWGL-UHFFFAOYSA-N
MW530.61 g/mol
LogP8.94
Rot. Bonds11

About 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one

5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one (PubChem CID 123642244) has the molecular formula C30H37Cl2NOS and a molecular weight of 530.61 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one
PubChem CID123642244
Molecular FormulaC30H37Cl2NOS
Molecular Weight530.61 g/mol
Exact Mass529.20
IUPAC Name5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one
SMILESC=CCC1(CCC)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CSCC)C2CC2)C1=O
InChIInChI=1S/C30H37Cl2NOS/c1-4-16-30(17-5-2)19-26(23-8-7-9-25(32)18-23)28(22-12-14-24(31)15-13-22)33(29(30)34)27(20-35-6-3)21-10-11-21/h4,7-9,12-15,18,21,26-28H,1,5-6,10-11,16-17,19-20H2,2-3H3
InChIKeyLVZFGIKXXGNWGL-UHFFFAOYSA-N
XLogP8.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-ethylsulfanylethyl]-3-iodo-3-prop-2-enylpiperidin-2-one
CID 70644580
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-ethyl-3-prop-2-enylpiperidin-2-one
CID 58573559
(3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 58573156
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 129153598
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one
CID 76834614
1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide
CID 140573134
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylamino)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 77384498
(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-iodo-3-prop-2-enylpiperidin-2-one
CID 70644558
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 123467449
N-[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-(2-oxoethyl)piperidin-1-yl]-2-cyclopropylethyl]cyclopropanesulfonamide
CID 88546702
N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-ethylmethanesulfonamide
CID 67999420
N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]propane-2-sulfonamide
CID 76834468

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one?
The IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one (CID 123642244) is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one.
What is the SMILES notation for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one?
The canonical SMILES for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one is C=CCC1(CCC)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CSCC)C2CC2)C1=O.
What is the InChIKey of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one?
The InChIKey is LVZFGIKXXGNWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2NOS/c1-4-16-30(17-5-2)19-26(23-8-7-9-25(32)18-23)28(22-12-14-24(31)15-13-22)33(29(30)34)27(20-35-6-3)21-10-11-21/h4,7-9,12-15,18,21,26-28H,1,5-6,10-11,16-17,19-20H2,2-3H3.
What are the key properties of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one?
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one has a molecular weight of 530.61 g/mol, XLogP of 8.94, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-ethylsulfanylethyl)-3-prop-2-enyl-3-propylpiperidin-2-one is sourced from PubChem (CID 123642244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).