2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid

C29H22F5NO5 — CID 162720888

About 2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid

2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid (PubChem CID 162720888) has the molecular formula C29H22F5NO5 and a molecular weight of 559.49 g/mol. Its IUPAC name is 2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid
• PubChem CID: 162720888
• Molecular Formula: C29H22F5NO5
• Molecular Weight: 559.49 g/mol
• Exact Mass: 559.14
• IUPAC Name: 2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid
• SMILES: Cc1cc(F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C(=O)Nc1cc(C(=O)C(=O)O)c(F)cc1C1CC1
• InChI: InChI=1S/C29H22F5NO5/c1-13-8-16(30)6-7-24(13)40-25-12-17(14-2-3-14)21(29(32,33)34)9-20(25)27(37)35-23-11-19(26(36)28(38)39)22(31)10-18(23)15-4-5-15/h6-12,14-15H,2-5H2,1H3,(H,35,37)(H,38,39)
• InChIKey: LOOTVUBYHIZMKF-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid?

The IUPAC name of 2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid (CID 162720888) is 2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid.

What is the SMILES notation for 2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid?

The canonical SMILES for 2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid is Cc1cc(F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C(=O)Nc1cc(C(=O)C(=O)O)c(F)cc1C1CC1.

What is the InChIKey of 2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid?

The InChIKey is LOOTVUBYHIZMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5NO5/c1-13-8-16(30)6-7-24(13)40-25-12-17(14-2-3-14)21(29(32,33)34)9-20(25)27(37)35-23-11-19(26(36)28(38)39)22(31)10-18(23)15-4-5-15/h6-12,14-15H,2-5H2,1H3,(H,35,37)(H,38,39).

What are the key properties of 2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid?

2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid has a molecular weight of 559.49 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid is sourced from PubChem (CID 162720888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).