4-[[[2-(3-butyl-2,5-diphenylimidazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid

C36H34F3N3O3 — CID 69326329

IUPAC4-[[[2-(3-butyl-2,5-diphenylimidazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CC(NCc1ccc(C(=O)O)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C36H34F3N3O3/c1-2-3-22-42-32(33(27-10-6-4-7-11-27)41-34(42)28-12-8-5-9-13-28)23-31(26-18-20-30(21-19-26)45-36(37,38)39)40-24-25-14-16-29(17-15-25)35(43)44/h4-21,31,40H,2-3,22-24H2,1H3,(H,43,44)
InChIKeyNLWOTZVRXOWMJB-UHFFFAOYSA-N
MW613.68 g/mol
LogP8.69
Rot. Bonds13

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

4-[[[2-(3-butyl-2,5-diphenylimidazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 69326329) has the molecular formula C36H34F3N3O3 and a molecular weight of 613.68 g/mol. Its IUPAC name is 4-[[[2-(3-butyl-2,5-diphenylimidazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(3-butyl-2,5-diphenylimidazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid
PubChem CID69326329
Molecular FormulaC36H34F3N3O3
Molecular Weight613.68 g/mol
Exact Mass613.26
IUPAC Name4-[[[2-(3-butyl-2,5-diphenylimidazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CC(NCc1ccc(C(=O)O)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C36H34F3N3O3/c1-2-3-22-42-32(33(27-10-6-4-7-11-27)41-34(42)28-12-8-5-9-13-28)23-31(26-18-20-30(21-19-26)45-36(37,38)39)40-24-25-14-16-29(17-15-25)35(43)44/h4-21,31,40H,2-3,22-24H2,1H3,(H,43,44)
InChIKeyNLWOTZVRXOWMJB-UHFFFAOYSA-N
XLogP8.69
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-butyl-2,5-diphenylimidazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(3-butyl-2,5-diphenylimidazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid (CID 69326329) is 4-[[[2-(3-butyl-2,5-diphenylimidazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(3-butyl-2,5-diphenylimidazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(3-butyl-2,5-diphenylimidazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CC(NCc1ccc(C(=O)O)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[[[2-(3-butyl-2,5-diphenylimidazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid?
The InChIKey is NLWOTZVRXOWMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N3O3/c1-2-3-22-42-32(33(27-10-6-4-7-11-27)41-34(42)28-12-8-5-9-13-28)23-31(26-18-20-30(21-19-26)45-36(37,38)39)40-24-25-14-16-29(17-15-25)35(43)44/h4-21,31,40H,2-3,22-24H2,1H3,(H,43,44).
What are the key properties of 4-[[[2-(3-butyl-2,5-diphenylimidazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid?
4-[[[2-(3-butyl-2,5-diphenylimidazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 613.68 g/mol, XLogP of 8.69, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-butyl-2,5-diphenylimidazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 69326329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).