2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid

C25H27Cl2NO4 — CID 67998355

About 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67998355) has the molecular formula C25H27Cl2NO4 and a molecular weight of 476.40 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 67998355
• Molecular Formula: C25H27Cl2NO4
• Molecular Weight: 476.40 g/mol
• Exact Mass: 475.13
• IUPAC Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid
• SMILES: C[C@@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H]2CCCOC2)C1=O
• InChI: InChI=1S/C25H27Cl2NO4/c1-25(14-22(29)30)13-21(17-4-2-5-19(27)12-17)23(16-7-9-18(26)10-8-16)28(24(25)31)20-6-3-11-32-15-20/h2,4-5,7-10,12,20-21,23H,3,6,11,13-15H2,1H3,(H,29,30)/t20-,21-,23-,25+/m1/s1
• InChIKey: QVBYRQZNJPOALG-VLOWTAQSSA-N
• XLogP: 5.71
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.40
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid (CID 67998355) is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid is C[C@@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H]2CCCOC2)C1=O.

What is the InChIKey of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is QVBYRQZNJPOALG-VLOWTAQSSA-N. The full InChI is InChI=1S/C25H27Cl2NO4/c1-25(14-22(29)30)13-21(17-4-2-5-19(27)12-17)23(16-7-9-18(26)10-8-16)28(24(25)31)20-6-3-11-32-15-20/h2,4-5,7-10,12,20-21,23H,3,6,11,13-15H2,1H3,(H,29,30)/t20-,21-,23-,25+/m1/s1.

What are the key properties of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid?

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 476.40 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67998355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).