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

C25H26Cl2INO2 — CID 70644558

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

(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-iodo-3-prop-2-enylpiperidin-2-one (PubChem CID 70644558) has the molecular formula C25H26Cl2INO2 and a molecular weight of 570.30 g/mol. Its IUPAC name is (3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-iodo-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-iodo-3-prop-2-enylpiperidin-2-one
• PubChem CID: 70644558
• Molecular Formula: C25H26Cl2INO2
• Molecular Weight: 570.30 g/mol
• Exact Mass: 569.04
• IUPAC Name: (3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-iodo-3-prop-2-enylpiperidin-2-one
• SMILES: C=CC[C@@]1(I)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CO)C2CC2)C1=O
• InChI: InChI=1S/C25H26Cl2INO2/c1-2-12-25(28)14-21(18-4-3-5-20(27)13-18)23(17-8-10-19(26)11-9-17)29(24(25)31)22(15-30)16-6-7-16/h2-5,8-11,13,16,21-23,30H,1,6-7,12,14-15H2/t21?,22-,23-,25-/m1/s1
• InChIKey: MYAIOQSWTOCRGI-LEDDBULKSA-N
• XLogP: 6.57
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.30
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
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,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-iodo-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-iodo-3-prop-2-enylpiperidin-2-one (CID 70644558) is (3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-iodo-3-prop-2-enylpiperidin-2-one.

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

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

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

The InChIKey is MYAIOQSWTOCRGI-LEDDBULKSA-N. The full InChI is InChI=1S/C25H26Cl2INO2/c1-2-12-25(28)14-21(18-4-3-5-20(27)13-18)23(17-8-10-19(26)11-9-17)29(24(25)31)22(15-30)16-6-7-16/h2-5,8-11,13,16,21-23,30H,1,6-7,12,14-15H2/t21?,22-,23-,25-/m1/s1.

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

(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-iodo-3-prop-2-enylpiperidin-2-one has a molecular weight of 570.30 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-iodo-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 70644558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).