2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid

C21H11F4N3O2S — CID 118577167

IUPAC2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4nccs4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C21H11F4N3O2S/c22-15-5-4-12(9-14(15)20(29)30)11-2-1-3-13(8-11)18-27-16(19-26-6-7-31-19)10-17(28-18)21(23,24)25/h1-10H,(H,29,30)
InChIKeyJPBQFAYZAMMDLK-UHFFFAOYSA-N
MW445.40 g/mol
LogP5.79
Rot. Bonds4

About 2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid

2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118577167) has the molecular formula C21H11F4N3O2S and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118577167
Molecular FormulaC21H11F4N3O2S
Molecular Weight445.40 g/mol
Exact Mass445.05
IUPAC Name2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4nccs4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C21H11F4N3O2S/c22-15-5-4-12(9-14(15)20(29)30)11-2-1-3-13(8-11)18-27-16(19-26-6-7-31-19)10-17(28-18)21(23,24)25/h1-10H,(H,29,30)
InChIKeyJPBQFAYZAMMDLK-UHFFFAOYSA-N
XLogP5.79
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 118577167) is 2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(-c3nc(-c4nccs4)cc(C(F)(F)F)n3)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is JPBQFAYZAMMDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F4N3O2S/c22-15-5-4-12(9-14(15)20(29)30)11-2-1-3-13(8-11)18-27-16(19-26-6-7-31-19)10-17(28-18)21(23,24)25/h1-10H,(H,29,30).
What are the key properties of 2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 445.40 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118577167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).