4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid

C22H16F3N5O2 — CID 72703653

IUPAC4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-n2cnc(-c3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C22H16F3N5O2/c1-13-8-16(28-21-26-7-6-19(29-21)22(23,24)25)10-17(9-13)30-11-18(27-12-30)14-2-4-15(5-3-14)20(31)32/h2-12H,1H3,(H,31,32)(H,26,28,29)
InChIKeyVCCIJMKJGBJHOK-UHFFFAOYSA-N
MW439.40 g/mol
LogP5.10
Rot. Bonds5

About 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid

4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid (PubChem CID 72703653) has the molecular formula C22H16F3N5O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid
PubChem CID72703653
Molecular FormulaC22H16F3N5O2
Molecular Weight439.40 g/mol
Exact Mass439.13
IUPAC Name4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-n2cnc(-c3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C22H16F3N5O2/c1-13-8-16(28-21-26-7-6-19(29-21)22(23,24)25)10-17(9-13)30-11-18(27-12-30)14-2-4-15(5-3-14)20(31)32/h2-12H,1H3,(H,31,32)(H,26,28,29)
InChIKeyVCCIJMKJGBJHOK-UHFFFAOYSA-N
XLogP5.10
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]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-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid (CID 72703653) is 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-n2cnc(-c3ccc(C(=O)O)cc3)c2)c1.
What is the InChIKey of 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid?
The InChIKey is VCCIJMKJGBJHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2/c1-13-8-16(28-21-26-7-6-19(29-21)22(23,24)25)10-17(9-13)30-11-18(27-12-30)14-2-4-15(5-3-14)20(31)32/h2-12H,1H3,(H,31,32)(H,26,28,29).
What are the key properties of 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid?
4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid has a molecular weight of 439.40 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]benzoic acid is sourced from PubChem (CID 72703653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).