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

C28H29Cl2N3O4 — CID 174193193

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

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 174193193) has the molecular formula C28H29Cl2N3O4 and a molecular weight of 542.46 g/mol. Its IUPAC name is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 174193193
• Molecular Formula: C28H29Cl2N3O4
• Molecular Weight: 542.46 g/mol
• Exact Mass: 541.15
• IUPAC Name: 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCC(c1nc(C2CC2)no1)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H29Cl2N3O4/c1-3-22(26-31-25(32-37-26)17-7-8-17)33-24(16-9-11-19(29)12-10-16)21(18-5-4-6-20(30)13-18)14-28(2,27(33)36)15-23(34)35/h4-6,9-13,17,21-22,24H,3,7-8,14-15H2,1-2H3,(H,34,35)/t21?,22?,24-,28-/m1/s1
• InChIKey: NCSZELYZOAIKBQ-YDCHPJEPSA-N
• XLogP: 6.94
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 174193193) is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)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-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCC(c1nc(C2CC2)no1)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-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is NCSZELYZOAIKBQ-YDCHPJEPSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4/c1-3-22(26-31-25(32-37-26)17-7-8-17)33-24(16-9-11-19(29)12-10-16)21(18-5-4-6-20(30)13-18)14-28(2,27(33)36)15-23(34)35/h4-6,9-13,17,21-22,24H,3,7-8,14-15H2,1-2H3,(H,34,35)/t21?,22?,24-,28-/m1/s1.

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

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 542.46 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 174193193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).