5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid

C24H13ClF4N2O2 — CID 118586368

IUPAC5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C24H13ClF4N2O2/c25-17-7-4-13(5-8-17)20-12-21(24(27,28)29)31-22(30-20)16-3-1-2-14(10-16)15-6-9-19(26)18(11-15)23(32)33/h1-12H,(H,32,33)
InChIKeyXMNWTVXYLNPHFH-UHFFFAOYSA-N
MW472.83 g/mol
LogP6.99
Rot. Bonds4

About 5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid

5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 118586368) has the molecular formula C24H13ClF4N2O2 and a molecular weight of 472.83 g/mol. Its IUPAC name is 5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID118586368
Molecular FormulaC24H13ClF4N2O2
Molecular Weight472.83 g/mol
Exact Mass472.06
IUPAC Name5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C24H13ClF4N2O2/c25-17-7-4-13(5-8-17)20-12-21(24(27,28)29)31-22(30-20)16-3-1-2-14(10-16)15-6-9-19(26)18(11-15)23(32)33/h1-12H,(H,32,33)
InChIKeyXMNWTVXYLNPHFH-UHFFFAOYSA-N
XLogP6.99
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.83
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic 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 5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid (CID 118586368) is 5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid is O=C(O)c1cc(-c2cccc(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)c2)ccc1F.
What is the InChIKey of 5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is XMNWTVXYLNPHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF4N2O2/c25-17-7-4-13(5-8-17)20-12-21(24(27,28)29)31-22(30-20)16-3-1-2-14(10-16)15-6-9-19(26)18(11-15)23(32)33/h1-12H,(H,32,33).
What are the key properties of 5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 472.83 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118586368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).