2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]benzoic acid

C25H13F7N2O2 — CID 118586371

IUPAC2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C25H13F7N2O2/c26-19-9-6-15(11-18(19)23(35)36)14-2-1-3-16(10-14)22-33-20(12-21(34-22)25(30,31)32)13-4-7-17(8-5-13)24(27,28)29/h1-12H,(H,35,36)
InChIKeyXSBICFYCADMIEP-UHFFFAOYSA-N
MW506.38 g/mol
LogP7.35
Rot. Bonds4

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

2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118586371) has the molecular formula C25H13F7N2O2 and a molecular weight of 506.38 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118586371
Molecular FormulaC25H13F7N2O2
Molecular Weight506.38 g/mol
Exact Mass506.09
IUPAC Name2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C25H13F7N2O2/c26-19-9-6-15(11-18(19)23(35)36)14-2-1-3-16(10-14)22-33-20(12-21(34-22)25(30,31)32)13-4-7-17(8-5-13)24(27,28)29/h1-12H,(H,35,36)
InChIKeyXSBICFYCADMIEP-UHFFFAOYSA-N
XLogP7.35
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.38
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]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 2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]benzoic acid (CID 118586371) is 2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is XSBICFYCADMIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F7N2O2/c26-19-9-6-15(11-18(19)23(35)36)14-2-1-3-16(10-14)22-33-20(12-21(34-22)25(30,31)32)13-4-7-17(8-5-13)24(27,28)29/h1-12H,(H,35,36).
What are the key properties of 2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]benzoic acid?
2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 506.38 g/mol, XLogP of 7.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118586371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).