(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one

C28H33Cl2NOS — CID 89481554

About (3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one

(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 89481554) has the molecular formula C28H33Cl2NOS and a molecular weight of 502.55 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
• PubChem CID: 89481554
• Molecular Formula: C28H33Cl2NOS
• Molecular Weight: 502.55 g/mol
• Exact Mass: 501.17
• IUPAC Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](C[C@@](SCC)(c2ccc(Cl)cc2)C2CC2)NC1=O
• InChI: InChI=1S/C28H33Cl2NOS/c1-4-15-27(3)17-24(19-7-6-8-23(30)16-19)25(31-26(27)32)18-28(33-5-2,20-9-10-20)21-11-13-22(29)14-12-21/h4,6-8,11-14,16,20,24-25H,1,5,9-10,15,17-18H2,2-3H3,(H,31,32)/t24-,25+,27+,28+/m1/s1
• InChIKey: UGRSFWCLLSOUJX-KNZVSNRJSA-N
• XLogP: 8.00
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one (CID 89481554) is (3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](C[C@@](SCC)(c2ccc(Cl)cc2)C2CC2)NC1=O.

What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The InChIKey is UGRSFWCLLSOUJX-KNZVSNRJSA-N. The full InChI is InChI=1S/C28H33Cl2NOS/c1-4-15-27(3)17-24(19-7-6-8-23(30)16-19)25(31-26(27)32)18-28(33-5-2,20-9-10-20)21-11-13-22(29)14-12-21/h4,6-8,11-14,16,20,24-25H,1,5,9-10,15,17-18H2,2-3H3,(H,31,32)/t24-,25+,27+,28+/m1/s1.

What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 502.55 g/mol, XLogP of 8.00, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 89481554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).