4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid

C22H15F7N2O4 — CID 87638147

About 4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid

4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid (PubChem CID 87638147) has the molecular formula C22H15F7N2O4 and a molecular weight of 504.36 g/mol. Its IUPAC name is 4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid.

Molecular Properties

• Compound Name: 4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid
• PubChem CID: 87638147
• Molecular Formula: C22H15F7N2O4
• Molecular Weight: 504.36 g/mol
• Exact Mass: 504.09
• IUPAC Name: 4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid
• SMILES: N#Cc1ccc(C(N)=O)cc1C(F)(F)F.O=C(O)C(=O)CC1(c2cc(C(F)(F)F)ccc2F)CC1
• InChI: InChI=1S/C13H10F4O3.C9H5F3N2O/c14-9-2-1-7(13(15,16)17)5-8(9)12(3-4-12)6-10(18)11(19)20;10-9(11,12)7-3-5(8(14)15)1-2-6(7)4-13/h1-2,5H,3-4,6H2,(H,19,20);1-3H,(H2,14,15)
• InChIKey: NIZXTIXPQRHBOW-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 121.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.36
LogP ≤ 5	4.60
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 4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid?

The IUPAC name of 4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid (CID 87638147) is 4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid.

What is the SMILES notation for 4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid?

The canonical SMILES for 4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid is N#Cc1ccc(C(N)=O)cc1C(F)(F)F.O=C(O)C(=O)CC1(c2cc(C(F)(F)F)ccc2F)CC1.

What is the InChIKey of 4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid?

The InChIKey is NIZXTIXPQRHBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4O3.C9H5F3N2O/c14-9-2-1-7(13(15,16)17)5-8(9)12(3-4-12)6-10(18)11(19)20;10-9(11,12)7-3-5(8(14)15)1-2-6(7)4-13/h1-2,5H,3-4,6H2,(H,19,20);1-3H,(H2,14,15).

What are the key properties of 4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid?

4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid has a molecular weight of 504.36 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid is sourced from PubChem (CID 87638147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).