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

C31H30F5N3O3 — CID 18437947

IUPAC4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoic acid
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C31H30F5N3O3/c1-2-3-17-39-26(27(31(34,35)36)37-28(39)23-7-5-4-6-8-23)20-38(18-21-9-13-24(14-10-21)29(40)41)19-22-11-15-25(16-12-22)42-30(32)33/h4-16,30H,2-3,17-20H2,1H3,(H,40,41)
InChIKeyQETNBRMSFJWFGL-UHFFFAOYSA-N
MW587.59 g/mol
LogP7.87
Rot. Bonds13

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

4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoic acid (PubChem CID 18437947) has the molecular formula C31H30F5N3O3 and a molecular weight of 587.59 g/mol. Its IUPAC name is 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoic acid
PubChem CID18437947
Molecular FormulaC31H30F5N3O3
Molecular Weight587.59 g/mol
Exact Mass587.22
IUPAC Name4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoic acid
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C31H30F5N3O3/c1-2-3-17-39-26(27(31(34,35)36)37-28(39)23-7-5-4-6-8-23)20-38(18-21-9-13-24(14-10-21)29(40)41)19-22-11-15-25(16-12-22)42-30(32)33/h4-16,30H,2-3,17-20H2,1H3,(H,40,41)
InChIKeyQETNBRMSFJWFGL-UHFFFAOYSA-N
XLogP7.87
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 57.87
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-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoic acid (CID 18437947) is 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoic acid is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoic acid?
The InChIKey is QETNBRMSFJWFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F5N3O3/c1-2-3-17-39-26(27(31(34,35)36)37-28(39)23-7-5-4-6-8-23)20-38(18-21-9-13-24(14-10-21)29(40)41)19-22-11-15-25(16-12-22)42-30(32)33/h4-16,30H,2-3,17-20H2,1H3,(H,40,41).
What are the key properties of 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoic acid?
4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoic acid has a molecular weight of 587.59 g/mol, XLogP of 7.87, 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-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 18437947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).