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

C33H32F7N3O3 — CID 91002811

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

methyl 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoate (PubChem CID 91002811) has the molecular formula C33H32F7N3O3 and a molecular weight of 651.62 g/mol. Its IUPAC name is methyl 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoate
• PubChem CID: 91002811
• Molecular Formula: C33H32F7N3O3
• Molecular Weight: 651.62 g/mol
• Exact Mass: 651.23
• IUPAC Name: methyl 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoate
• SMILES: CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CC(NCc1ccc(C(=O)OC)cc1)c1cccc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C33H32F7N3O3/c1-3-4-17-43-27(28(32(36,37)38)42-29(43)22-9-6-5-7-10-22)19-26(41-20-21-13-15-23(16-14-21)30(44)45-2)24-11-8-12-25(18-24)46-33(39,40)31(34)35/h5-16,18,26,31,41H,3-4,17,19-20H2,1-2H3
• InChIKey: NQGBMVAVGWZUNC-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.62
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoate (CID 91002811) is methyl 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoate.

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

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

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

The InChIKey is NQGBMVAVGWZUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F7N3O3/c1-3-4-17-43-27(28(32(36,37)38)42-29(43)22-9-6-5-7-10-22)19-26(41-20-21-13-15-23(16-14-21)30(44)45-2)24-11-8-12-25(18-24)46-33(39,40)31(34)35/h5-16,18,26,31,41H,3-4,17,19-20H2,1-2H3.

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

methyl 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoate has a molecular weight of 651.62 g/mol, XLogP of 8.47, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]amino]methyl]benzoate is sourced from PubChem (CID 91002811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).