N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine

C38H38F5N3O — CID 18437642

About N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine

N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 18437642) has the molecular formula C38H38F5N3O and a molecular weight of 647.73 g/mol. Its IUPAC name is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

• Compound Name: N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
• PubChem CID: 18437642
• Molecular Formula: C38H38F5N3O
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.29
• IUPAC Name: N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
• SMILES: CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1cccc(C(F)(F)F)c1)Cc1cc(C)c(OC(F)F)c(C)c1
• InChI: InChI=1S/C38H38F5N3O/c1-4-5-19-46-33(34(30-14-8-6-9-15-30)44-36(46)31-16-10-7-11-17-31)25-45(23-28-13-12-18-32(22-28)38(41,42)43)24-29-20-26(2)35(27(3)21-29)47-37(39)40/h6-18,20-22,37H,4-5,19,23-25H2,1-3H3
• InChIKey: DQKSVYOJNHIHCF-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 30.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?

The IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (CID 18437642) is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.

What is the SMILES notation for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?

The canonical SMILES for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1cccc(C(F)(F)F)c1)Cc1cc(C)c(OC(F)F)c(C)c1.

What is the InChIKey of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?

The InChIKey is DQKSVYOJNHIHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F5N3O/c1-4-5-19-46-33(34(30-14-8-6-9-15-30)44-36(46)31-16-10-7-11-17-31)25-45(23-28-13-12-18-32(22-28)38(41,42)43)24-29-20-26(2)35(27(3)21-29)47-37(39)40/h6-18,20-22,37H,4-5,19,23-25H2,1-3H3.

What are the key properties of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?

N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 647.73 g/mol, XLogP of 10.46, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 18437642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).