4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid

C31H30F3N3O4 — CID 18437873

IUPAC4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(=O)O)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C31H30F3N3O4/c1-2-3-15-37-25(28(31(32,33)34)35-29(37)23-7-5-4-6-8-23)19-36(17-21-9-12-24(13-10-21)30(38)39)18-22-11-14-26-27(16-22)41-20-40-26/h4-14,16H,2-3,15,17-20H2,1H3,(H,38,39)
InChIKeyADMGIDZYKZBFAH-UHFFFAOYSA-N
MW565.59 g/mol
LogP7.00
Rot. Bonds11

About 4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid

4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid (PubChem CID 18437873) has the molecular formula C31H30F3N3O4 and a molecular weight of 565.59 g/mol. Its IUPAC name is 4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid
PubChem CID18437873
Molecular FormulaC31H30F3N3O4
Molecular Weight565.59 g/mol
Exact Mass565.22
IUPAC Name4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(=O)O)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C31H30F3N3O4/c1-2-3-15-37-25(28(31(32,33)34)35-29(37)23-7-5-4-6-8-23)19-36(17-21-9-12-24(13-10-21)30(38)39)18-22-11-14-26-27(16-22)41-20-40-26/h4-14,16H,2-3,15,17-20H2,1H3,(H,38,39)
InChIKeyADMGIDZYKZBFAH-UHFFFAOYSA-N
XLogP7.00
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid (CID 18437873) is 4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(=O)O)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid?
The InChIKey is ADMGIDZYKZBFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O4/c1-2-3-15-37-25(28(31(32,33)34)35-29(37)23-7-5-4-6-8-23)19-36(17-21-9-12-24(13-10-21)30(38)39)18-22-11-14-26-27(16-22)41-20-40-26/h4-14,16H,2-3,15,17-20H2,1H3,(H,38,39).
What are the key properties of 4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid?
4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid has a molecular weight of 565.59 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 18437873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).