2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyridin-2-ylpiperidin-3-yl]acetic acid

C25H22Cl2N2O3 — CID 118712500

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyridin-2-ylpiperidin-3-yl]acetic acid (PubChem CID 118712500) has the molecular formula C25H22Cl2N2O3 and a molecular weight of 469.37 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyridin-2-ylpiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyridin-2-ylpiperidin-3-yl]acetic acid
• PubChem CID: 118712500
• Molecular Formula: C25H22Cl2N2O3
• Molecular Weight: 469.37 g/mol
• Exact Mass: 468.10
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyridin-2-ylpiperidin-3-yl]acetic acid
• SMILES: C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(c2ccccn2)C1=O
• InChI: InChI=1S/C25H22Cl2N2O3/c1-25(15-22(30)31)14-20(17-5-4-6-19(27)13-17)23(16-8-10-18(26)11-9-16)29(24(25)32)21-7-2-3-12-28-21/h2-13,20,23H,14-15H2,1H3,(H,30,31)/t20-,23-,25-/m1/s1
• InChIKey: UJBDJALBAHAARE-QFZRFWILSA-N
• XLogP: 6.13
• TPSA: 70.50 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	469.37
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyridin-2-ylpiperidin-3-yl]acetic acid (CID 118712500) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyridin-2-ylpiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyridin-2-ylpiperidin-3-yl]acetic acid is C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(c2ccccn2)C1=O.

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

The InChIKey is UJBDJALBAHAARE-QFZRFWILSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3/c1-25(15-22(30)31)14-20(17-5-4-6-19(27)13-17)23(16-8-10-18(26)11-9-16)29(24(25)32)21-7-2-3-12-28-21/h2-13,20,23H,14-15H2,1H3,(H,30,31)/t20-,23-,25-/m1/s1.

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyridin-2-ylpiperidin-3-yl]acetic acid has a molecular weight of 469.37 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyridin-2-ylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 118712500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).