3-[4-(3-aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

C26H22F3N5O3 — CID 164585567

About 3-[4-(3-aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

3-[4-(3-aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 164585567) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is 3-[4-(3-aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-(3-aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
• PubChem CID: 164585567
• Molecular Formula: C26H22F3N5O3
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.17
• IUPAC Name: 3-[4-(3-aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
• SMILES: NCCCNC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
• InChI: InChI=1S/C26H22F3N5O3/c27-26(28,29)21-8-6-17(7-9-21)23-15-34(33-32-23)22-13-19(12-20(14-22)25(36)37)16-2-4-18(5-3-16)24(35)31-11-1-10-30/h2-9,12-15H,1,10-11,30H2,(H,31,35)(H,36,37)
• InChIKey: HMIUXJGHPCQJBZ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?

The IUPAC name of 3-[4-(3-aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 164585567) is 3-[4-(3-aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

What is the SMILES notation for 3-[4-(3-aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?

The canonical SMILES for 3-[4-(3-aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is NCCCNC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1.

What is the InChIKey of 3-[4-(3-aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?

The InChIKey is HMIUXJGHPCQJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c27-26(28,29)21-8-6-17(7-9-21)23-15-34(33-32-23)22-13-19(12-20(14-22)25(36)37)16-2-4-18(5-3-16)24(35)31-11-1-10-30/h2-9,12-15H,1,10-11,30H2,(H,31,35)(H,36,37).

What are the key properties of 3-[4-(3-aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?

3-[4-(3-aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 509.49 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 164585567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).