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

C23H13F4N3O2 — CID 118577130

IUPAC2-fluoro-5-[3-[4-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4cccnc4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C23H13F4N3O2/c24-18-7-6-14(10-17(18)22(31)32)13-3-1-4-15(9-13)21-29-19(16-5-2-8-28-12-16)11-20(30-21)23(25,26)27/h1-12H,(H,31,32)
InChIKeyZIKLPOYNLPSRDY-UHFFFAOYSA-N
MW439.37 g/mol
LogP5.73
Rot. Bonds4

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

2-fluoro-5-[3-[4-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118577130) has the molecular formula C23H13F4N3O2 and a molecular weight of 439.37 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118577130
Molecular FormulaC23H13F4N3O2
Molecular Weight439.37 g/mol
Exact Mass439.09
IUPAC Name2-fluoro-5-[3-[4-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4cccnc4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C23H13F4N3O2/c24-18-7-6-14(10-17(18)22(31)32)13-3-1-4-15(9-13)21-29-19(16-5-2-8-28-12-16)11-20(30-21)23(25,26)27/h1-12H,(H,31,32)
InChIKeyZIKLPOYNLPSRDY-UHFFFAOYSA-N
XLogP5.73
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.37
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[4-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 118577130) is 2-fluoro-5-[3-[4-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(-c3nc(-c4cccnc4)cc(C(F)(F)F)n3)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[3-[4-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is ZIKLPOYNLPSRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F4N3O2/c24-18-7-6-14(10-17(18)22(31)32)13-3-1-4-15(9-13)21-29-19(16-5-2-8-28-12-16)11-20(30-21)23(25,26)27/h1-12H,(H,31,32).
What are the key properties of 2-fluoro-5-[3-[4-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-fluoro-5-[3-[4-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 439.37 g/mol, XLogP of 5.73, 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-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118577130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).