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

C31H32Cl2N2O3 — CID 174193174

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

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(6-cyclopropyl-2-pyridinyl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 174193174) has the molecular formula C31H32Cl2N2O3 and a molecular weight of 551.51 g/mol. Its IUPAC name is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(6-cyclopropyl-2-pyridinyl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(6-cyclopropyl-2-pyridinyl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 174193174
• Molecular Formula: C31H32Cl2N2O3
• Molecular Weight: 551.51 g/mol
• Exact Mass: 550.18
• IUPAC Name: 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(6-cyclopropyl-2-pyridinyl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCC(c1cccc(C2CC2)n1)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H32Cl2N2O3/c1-3-27(26-9-5-8-25(34-26)19-10-11-19)35-29(20-12-14-22(32)15-13-20)24(21-6-4-7-23(33)16-21)17-31(2,30(35)38)18-28(36)37/h4-9,12-16,19,24,27,29H,3,10-11,17-18H2,1-2H3,(H,36,37)/t24?,27?,29-,31-/m1/s1
• InChIKey: QHQNRLZCHQCYRC-ZPVDTXSISA-N
• XLogP: 7.96
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.51
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(6-cyclopropyl-2-pyridinyl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 174193174) is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(6-cyclopropyl-2-pyridinyl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(6-cyclopropyl-2-pyridinyl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCC(c1cccc(C2CC2)n1)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is QHQNRLZCHQCYRC-ZPVDTXSISA-N. The full InChI is InChI=1S/C31H32Cl2N2O3/c1-3-27(26-9-5-8-25(34-26)19-10-11-19)35-29(20-12-14-22(32)15-13-20)24(21-6-4-7-23(33)16-21)17-31(2,30(35)38)18-28(36)37/h4-9,12-16,19,24,27,29H,3,10-11,17-18H2,1-2H3,(H,36,37)/t24?,27?,29-,31-/m1/s1.

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

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(6-cyclopropyl-2-pyridinyl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 551.51 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(6-cyclopropyl-2-pyridinyl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 174193174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).