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

C23H12F5N3O2 — CID 118586367

IUPAC2-fluoro-5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4cccnc4F)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C23H12F5N3O2/c24-17-7-6-13(10-16(17)22(32)33)12-3-1-4-14(9-12)21-30-18(11-19(31-21)23(26,27)28)15-5-2-8-29-20(15)25/h1-11H,(H,32,33)
InChIKeyPKEWCBISKCCWNC-UHFFFAOYSA-N
MW457.36 g/mol
LogP5.87
Rot. Bonds4

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

2-fluoro-5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118586367) has the molecular formula C23H12F5N3O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118586367
Molecular FormulaC23H12F5N3O2
Molecular Weight457.36 g/mol
Exact Mass457.08
IUPAC Name2-fluoro-5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4cccnc4F)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C23H12F5N3O2/c24-17-7-6-13(10-16(17)22(32)33)12-3-1-4-14(9-12)21-30-18(11-19(31-21)23(26,27)28)15-5-2-8-29-20(15)25/h1-11H,(H,32,33)
InChIKeyPKEWCBISKCCWNC-UHFFFAOYSA-N
XLogP5.87
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 118586367) is 2-fluoro-5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(-c3nc(-c4cccnc4F)cc(C(F)(F)F)n3)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is PKEWCBISKCCWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F5N3O2/c24-17-7-6-13(10-16(17)22(32)33)12-3-1-4-14(9-12)21-30-18(11-19(31-21)23(26,27)28)15-5-2-8-29-20(15)25/h1-11H,(H,32,33).
What are the key properties of 2-fluoro-5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-fluoro-5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 457.36 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118586367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).