4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid

C32H32F3N3O4 — CID 18437932

About 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid

4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid (PubChem CID 18437932) has the molecular formula C32H32F3N3O4 and a molecular weight of 579.62 g/mol. Its IUPAC name is 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid
• PubChem CID: 18437932
• Molecular Formula: C32H32F3N3O4
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.23
• IUPAC Name: 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid
• SMILES: CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(=O)O)cc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H32F3N3O4/c1-2-3-15-38-26(29(32(33,34)35)36-30(38)24-7-5-4-6-8-24)21-37(19-22-9-12-25(13-10-22)31(39)40)20-23-11-14-27-28(18-23)42-17-16-41-27/h4-14,18H,2-3,15-17,19-21H2,1H3,(H,39,40)
• InChIKey: LWUXGERBAPEQLU-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid?

The IUPAC name of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid (CID 18437932) is 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(=O)O)cc1)Cc1ccc2c(c1)OCCO2.

What is the InChIKey of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid?

The InChIKey is LWUXGERBAPEQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O4/c1-2-3-15-38-26(29(32(33,34)35)36-30(38)24-7-5-4-6-8-24)21-37(19-22-9-12-25(13-10-22)31(39)40)20-23-11-14-27-28(18-23)42-17-16-41-27/h4-14,18H,2-3,15-17,19-21H2,1H3,(H,39,40).

What are the key properties of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid?

4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 579.62 g/mol, XLogP of 7.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 18437932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).