3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid

C30H29Cl2FN2O5 — CID 143823461

About 3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid

3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 143823461) has the molecular formula C30H29Cl2FN2O5 and a molecular weight of 587.48 g/mol. Its IUPAC name is 3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid
• PubChem CID: 143823461
• Molecular Formula: C30H29Cl2FN2O5
• Molecular Weight: 587.48 g/mol
• Exact Mass: 586.14
• IUPAC Name: 3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid
• SMILES: Cc1ccc(F)cc1C1NC(=O)CC(c2cc(Cl)ccc2OCC(C)(C)C(=O)O)C1c1ccc(Cl)cc1NC=O
• InChI: InChI=1S/C30H29Cl2FN2O5/c1-16-4-7-19(33)12-21(16)28-27(20-8-5-18(32)11-24(20)34-15-36)23(13-26(37)35-28)22-10-17(31)6-9-25(22)40-14-30(2,3)29(38)39/h4-12,15,23,27-28H,13-14H2,1-3H3,(H,34,36)(H,35,37)(H,38,39)
• InChIKey: PLHJSOISLJPYEZ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.48
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid (CID 143823461) is 3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid is Cc1ccc(F)cc1C1NC(=O)CC(c2cc(Cl)ccc2OCC(C)(C)C(=O)O)C1c1ccc(Cl)cc1NC=O.

What is the InChIKey of 3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid?

The InChIKey is PLHJSOISLJPYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2FN2O5/c1-16-4-7-19(33)12-21(16)28-27(20-8-5-18(32)11-24(20)34-15-36)23(13-26(37)35-28)22-10-17(31)6-9-25(22)40-14-30(2,3)29(38)39/h4-12,15,23,27-28H,13-14H2,1-3H3,(H,34,36)(H,35,37)(H,38,39).

What are the key properties of 3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid?

3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 587.48 g/mol, XLogP of 6.63, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-2-[3-(4-chloro-2-formamidophenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 143823461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).