4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid

C28H34F3N3O3 — CID 18438059

IUPAC4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid
SMILESCCCCN(Cc1ccc(C(=O)O)c(OC)c1)Cc1c(C(F)(F)F)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C28H34F3N3O3/c1-4-6-15-33(18-20-13-14-22(27(35)36)24(17-20)37-3)19-23-25(28(29,30)31)32-26(34(23)16-7-5-2)21-11-9-8-10-12-21/h8-14,17H,4-7,15-16,18-19H2,1-3H3,(H,35,36)
InChIKeyOXWWCKYAUHGPKR-UHFFFAOYSA-N
MW517.59 g/mol
LogP6.88
Rot. Bonds13

About 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid

4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid (PubChem CID 18438059) has the molecular formula C28H34F3N3O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid
PubChem CID18438059
Molecular FormulaC28H34F3N3O3
Molecular Weight517.59 g/mol
Exact Mass517.26
IUPAC Name4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid
SMILESCCCCN(Cc1ccc(C(=O)O)c(OC)c1)Cc1c(C(F)(F)F)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C28H34F3N3O3/c1-4-6-15-33(18-20-13-14-22(27(35)36)24(17-20)37-3)19-23-25(28(29,30)31)32-26(34(23)16-7-5-2)21-11-9-8-10-12-21/h8-14,17H,4-7,15-16,18-19H2,1-3H3,(H,35,36)
InChIKeyOXWWCKYAUHGPKR-UHFFFAOYSA-N
XLogP6.88
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid (CID 18438059) is 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid is CCCCN(Cc1ccc(C(=O)O)c(OC)c1)Cc1c(C(F)(F)F)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid?
The InChIKey is OXWWCKYAUHGPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O3/c1-4-6-15-33(18-20-13-14-22(27(35)36)24(17-20)37-3)19-23-25(28(29,30)31)32-26(34(23)16-7-5-2)21-11-9-8-10-12-21/h8-14,17H,4-7,15-16,18-19H2,1-3H3,(H,35,36).
What are the key properties of 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid?
4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid has a molecular weight of 517.59 g/mol, XLogP of 6.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 18438059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).