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

C32H34F3N3O3 — CID 18437941

IUPAC4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoic acid
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(=O)O)cc1)Cc1cccc(OCC)c1
InChIInChI=1S/C32H34F3N3O3/c1-3-5-18-38-28(29(32(33,34)35)36-30(38)25-11-7-6-8-12-25)22-37(20-23-14-16-26(17-15-23)31(39)40)21-24-10-9-13-27(19-24)41-4-2/h6-17,19H,3-5,18,20-22H2,1-2H3,(H,39,40)
InChIKeyCKVUFXAROJLZML-UHFFFAOYSA-N
MW565.64 g/mol
LogP7.67
Rot. Bonds13

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

4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoic acid (PubChem CID 18437941) has the molecular formula C32H34F3N3O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoic acid
PubChem CID18437941
Molecular FormulaC32H34F3N3O3
Molecular Weight565.64 g/mol
Exact Mass565.26
IUPAC Name4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoic acid
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(=O)O)cc1)Cc1cccc(OCC)c1
InChIInChI=1S/C32H34F3N3O3/c1-3-5-18-38-28(29(32(33,34)35)36-30(38)25-11-7-6-8-12-25)22-37(20-23-14-16-26(17-15-23)31(39)40)21-24-10-9-13-27(19-24)41-4-2/h6-17,19H,3-5,18,20-22H2,1-2H3,(H,39,40)
InChIKeyCKVUFXAROJLZML-UHFFFAOYSA-N
XLogP7.67
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoic acid (CID 18437941) is 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoic acid is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(=O)O)cc1)Cc1cccc(OCC)c1.
What is the InChIKey of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is CKVUFXAROJLZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O3/c1-3-5-18-38-28(29(32(33,34)35)36-30(38)25-11-7-6-8-12-25)22-37(20-23-14-16-26(17-15-23)31(39)40)21-24-10-9-13-27(19-24)41-4-2/h6-17,19H,3-5,18,20-22H2,1-2H3,(H,39,40).
What are the key properties of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoic acid?
4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoic acid has a molecular weight of 565.64 g/mol, XLogP of 7.67, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 18437941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).