2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[3,3-difluoropropyl(sulfino)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C28H32Cl2F2N2O5S — CID 67999949

About 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[3,3-difluoropropyl(sulfino)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[3,3-difluoropropyl(sulfino)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67999949) has the molecular formula C28H32Cl2F2N2O5S and a molecular weight of 617.54 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[3,3-difluoropropyl(sulfino)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[3,3-difluoropropyl(sulfino)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 67999949
• Molecular Formula: C28H32Cl2F2N2O5S
• Molecular Weight: 617.54 g/mol
• Exact Mass: 616.14
• IUPAC Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[3,3-difluoropropyl(sulfino)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CN(CCC(F)F)S(=O)O)C2CC2)C1=O
• InChI: InChI=1S/C28H32Cl2F2N2O5S/c1-28(15-25(35)36)14-22(19-3-2-4-21(30)13-19)26(18-7-9-20(29)10-8-18)34(27(28)37)23(17-5-6-17)16-33(40(38)39)12-11-24(31)32/h2-4,7-10,13,17,22-24,26H,5-6,11-12,14-16H2,1H3,(H,35,36)(H,38,39)
• InChIKey: MPLXZFGXAKHPKT-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[3,3-difluoropropyl(sulfino)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[3,3-difluoropropyl(sulfino)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67999949) is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[3,3-difluoropropyl(sulfino)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[3,3-difluoropropyl(sulfino)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[3,3-difluoropropyl(sulfino)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CN(CCC(F)F)S(=O)O)C2CC2)C1=O.

What is the InChIKey of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[3,3-difluoropropyl(sulfino)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is MPLXZFGXAKHPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2F2N2O5S/c1-28(15-25(35)36)14-22(19-3-2-4-21(30)13-19)26(18-7-9-20(29)10-8-18)34(27(28)37)23(17-5-6-17)16-33(40(38)39)12-11-24(31)32/h2-4,7-10,13,17,22-24,26H,5-6,11-12,14-16H2,1H3,(H,35,36)(H,38,39).

What are the key properties of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[3,3-difluoropropyl(sulfino)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[3,3-difluoropropyl(sulfino)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 617.54 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[3,3-difluoropropyl(sulfino)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67999949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).