3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid

C23H25F3N2O4 — CID 69244667

About 3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid

3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid (PubChem CID 69244667) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
• PubChem CID: 69244667
• Molecular Formula: C23H25F3N2O4
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.18
• IUPAC Name: 3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
• SMILES: Cc1cc(NC(=O)CC(=O)O)cc(C)c1OCc1cc(NC2CCC2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H25F3N2O4/c1-13-6-18(28-20(29)11-21(30)31)7-14(2)22(13)32-12-15-8-16(23(24,25)26)10-19(9-15)27-17-4-3-5-17/h6-10,17,27H,3-5,11-12H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: PXRRMLDKVDSEIY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?

The IUPAC name of 3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid (CID 69244667) is 3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?

The canonical SMILES for 3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)cc(C)c1OCc1cc(NC2CCC2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?

The InChIKey is PXRRMLDKVDSEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-13-6-18(28-20(29)11-21(30)31)7-14(2)22(13)32-12-15-8-16(23(24,25)26)10-19(9-15)27-17-4-3-5-17/h6-10,17,27H,3-5,11-12H2,1-2H3,(H,28,29)(H,30,31).

What are the key properties of 3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?

3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid has a molecular weight of 450.46 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid is sourced from PubChem (CID 69244667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).