4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid

C32H30F7N3O3 — CID 87784647

About 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid

4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 87784647) has the molecular formula C32H30F7N3O3 and a molecular weight of 637.60 g/mol. Its IUPAC name is 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid
• PubChem CID: 87784647
• Molecular Formula: C32H30F7N3O3
• Molecular Weight: 637.60 g/mol
• Exact Mass: 637.22
• IUPAC Name: 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid
• SMILES: CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CC(NCc1ccc(C(=O)O)cc1)c1cccc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C32H30F7N3O3/c1-2-3-16-42-26(27(31(35,36)37)41-28(42)21-8-5-4-6-9-21)18-25(40-19-20-12-14-22(15-13-20)29(43)44)23-10-7-11-24(17-23)45-32(38,39)30(33)34/h4-15,17,25,30,40H,2-3,16,18-19H2,1H3,(H,43,44)
• InChIKey: DOMQOGLPYHWPNU-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.60
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid (CID 87784647) is 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CC(NCc1ccc(C(=O)O)cc1)c1cccc(OC(F)(F)C(F)F)c1.

What is the InChIKey of 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid?

The InChIKey is DOMQOGLPYHWPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F7N3O3/c1-2-3-16-42-26(27(31(35,36)37)41-28(42)21-8-5-4-6-9-21)18-25(40-19-20-12-14-22(15-13-20)29(43)44)23-10-7-11-24(17-23)45-32(38,39)30(33)34/h4-15,17,25,30,40H,2-3,16,18-19H2,1H3,(H,43,44).

What are the key properties of 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid?

4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 637.60 g/mol, XLogP of 8.38, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 87784647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).