(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-ethylsulfanylethyl]-3-iodo-3-prop-2-enylpiperidin-2-one

C27H30Cl2INOS — CID 70644580

About (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-ethylsulfanylethyl]-3-iodo-3-prop-2-enylpiperidin-2-one

(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-ethylsulfanylethyl]-3-iodo-3-prop-2-enylpiperidin-2-one (PubChem CID 70644580) has the molecular formula C27H30Cl2INOS and a molecular weight of 614.42 g/mol. Its IUPAC name is (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-ethylsulfanylethyl]-3-iodo-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-ethylsulfanylethyl]-3-iodo-3-prop-2-enylpiperidin-2-one
• PubChem CID: 70644580
• Molecular Formula: C27H30Cl2INOS
• Molecular Weight: 614.42 g/mol
• Exact Mass: 613.05
• IUPAC Name: (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-ethylsulfanylethyl]-3-iodo-3-prop-2-enylpiperidin-2-one
• SMILES: C=CC[C@@]1(I)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CSCC)C2CC2)C1=O
• InChI: InChI=1S/C27H30Cl2INOS/c1-3-14-27(30)16-23(20-6-5-7-22(29)15-20)25(19-10-12-21(28)13-11-19)31(26(27)32)24(17-33-4-2)18-8-9-18/h3,5-7,10-13,15,18,23-25H,1,4,8-9,14,16-17H2,2H3/t23-,24-,25-,27-/m1/s1
• InChIKey: SAUVIMMUCHZHHM-DLGLWYJGSA-N
• XLogP: 8.33
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.42
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-ethylsulfanylethyl]-3-iodo-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (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) is (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-ethylsulfanylethyl]-3-iodo-3-prop-2-enylpiperidin-2-one.

What is the SMILES notation for (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-ethylsulfanylethyl]-3-iodo-3-prop-2-enylpiperidin-2-one?

The canonical SMILES for (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-ethylsulfanylethyl]-3-iodo-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(I)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CSCC)C2CC2)C1=O.

What is the InChIKey of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-ethylsulfanylethyl]-3-iodo-3-prop-2-enylpiperidin-2-one?

The InChIKey is SAUVIMMUCHZHHM-DLGLWYJGSA-N. The full InChI is InChI=1S/C27H30Cl2INOS/c1-3-14-27(30)16-23(20-6-5-7-22(29)15-20)25(19-10-12-21(28)13-11-19)31(26(27)32)24(17-33-4-2)18-8-9-18/h3,5-7,10-13,15,18,23-25H,1,4,8-9,14,16-17H2,2H3/t23-,24-,25-,27-/m1/s1.

What are the key properties of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-ethylsulfanylethyl]-3-iodo-3-prop-2-enylpiperidin-2-one?

(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-ethylsulfanylethyl]-3-iodo-3-prop-2-enylpiperidin-2-one has a molecular weight of 614.42 g/mol, XLogP of 8.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-ethylsulfanylethyl]-3-iodo-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 70644580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).