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

C32H31F7N4O2 — CID 18437934

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

4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzamide (PubChem CID 18437934) has the molecular formula C32H31F7N4O2 and a molecular weight of 636.61 g/mol. Its IUPAC name is 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzamide
• PubChem CID: 18437934
• Molecular Formula: C32H31F7N4O2
• Molecular Weight: 636.61 g/mol
• Exact Mass: 636.23
• IUPAC Name: 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzamide
• SMILES: CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(N)=O)cc1)Cc1cccc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C32H31F7N4O2/c1-2-3-16-43-26(27(31(35,36)37)41-29(43)24-9-5-4-6-10-24)20-42(18-21-12-14-23(15-13-21)28(40)44)19-22-8-7-11-25(17-22)45-32(38,39)30(33)34/h4-15,17,30H,2-3,16,18-20H2,1H3,(H2,40,44)
• InChIKey: DELCOOBZDXYRDN-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 73.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.61
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
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-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzamide?

The IUPAC name of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzamide (CID 18437934) is 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzamide.

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

The canonical SMILES for 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzamide is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(N)=O)cc1)Cc1cccc(OC(F)(F)C(F)F)c1.

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

The InChIKey is DELCOOBZDXYRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F7N4O2/c1-2-3-16-43-26(27(31(35,36)37)41-29(43)24-9-5-4-6-10-24)20-42(18-21-12-14-23(15-13-21)28(40)44)19-22-8-7-11-25(17-22)45-32(38,39)30(33)34/h4-15,17,30H,2-3,16,18-20H2,1H3,(H2,40,44).

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

4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzamide has a molecular weight of 636.61 g/mol, XLogP of 7.91, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzamide is sourced from PubChem (CID 18437934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).