3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine

C33H34Cl2FN2O5S- — CID 67999664

About 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine

3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine (PubChem CID 67999664) has the molecular formula C33H34Cl2FN2O5S- and a molecular weight of 660.62 g/mol. Its IUPAC name is 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine.

Molecular Properties

• Compound Name: 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine
• PubChem CID: 67999664
• Molecular Formula: C33H34Cl2FN2O5S-
• Molecular Weight: 660.62 g/mol
• Exact Mass: 659.16
• IUPAC Name: 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine
• SMILES: CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CN(CCc2ccccc2F)S(=O)[O-])C2CC2)C1=O
• InChI: InChI=1S/C33H35Cl2FN2O5S/c1-33(19-30(39)40)18-27(24-6-4-7-26(35)17-24)31(23-11-13-25(34)14-12-23)38(32(33)41)29(22-9-10-22)20-37(44(42)43)16-15-21-5-2-3-8-28(21)36/h2-8,11-14,17,22,27,29,31H,9-10,15-16,18-20H2,1H3,(H,39,40)(H,42,43)/p-1
• InChIKey: COLXRKGMEKRXCY-UHFFFAOYSA-M
• XLogP: 6.79
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.62
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine?

The IUPAC name of 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine (CID 67999664) is 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine.

What is the SMILES notation for 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine?

The canonical SMILES for 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine is CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CN(CCc2ccccc2F)S(=O)[O-])C2CC2)C1=O.

What is the InChIKey of 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine?

The InChIKey is COLXRKGMEKRXCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H35Cl2FN2O5S/c1-33(19-30(39)40)18-27(24-6-4-7-26(35)17-24)31(23-11-13-25(34)14-12-23)38(32(33)41)29(22-9-10-22)20-37(44(42)43)16-15-21-5-2-3-8-28(21)36/h2-8,11-14,17,22,27,29,31H,9-10,15-16,18-20H2,1H3,(H,39,40)(H,42,43)/p-1.

What are the key properties of 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine?

3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine has a molecular weight of 660.62 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine is sourced from PubChem (CID 67999664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).