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

C24H15F4N3O3 — CID 118577226

IUPAC2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)cn1
InChIInChI=1S/C24H15F4N3O3/c1-34-21-8-6-16(12-29-21)19-11-20(24(26,27)28)31-22(30-19)15-4-2-3-13(9-15)14-5-7-18(25)17(10-14)23(32)33/h2-12H,1H3,(H,32,33)
InChIKeyBZFMTTHFMWZCIZ-UHFFFAOYSA-N
MW469.39 g/mol
LogP5.74
Rot. Bonds5

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

2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118577226) has the molecular formula C24H15F4N3O3 and a molecular weight of 469.39 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118577226
Molecular FormulaC24H15F4N3O3
Molecular Weight469.39 g/mol
Exact Mass469.10
IUPAC Name2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)cn1
InChIInChI=1S/C24H15F4N3O3/c1-34-21-8-6-16(12-29-21)19-11-20(24(26,27)28)31-22(30-19)15-4-2-3-13(9-15)14-5-7-18(25)17(10-14)23(32)33/h2-12H,1H3,(H,32,33)
InChIKeyBZFMTTHFMWZCIZ-UHFFFAOYSA-N
XLogP5.74
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.39
LogP ≤ 55.74
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-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 118577226) is 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is COc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)cn1.
What is the InChIKey of 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is BZFMTTHFMWZCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F4N3O3/c1-34-21-8-6-16(12-29-21)19-11-20(24(26,27)28)31-22(30-19)15-4-2-3-13(9-15)14-5-7-18(25)17(10-14)23(32)33/h2-12H,1H3,(H,32,33).
What are the key properties of 2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-fluoro-5-[3-[4-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 469.39 g/mol, XLogP of 5.74, 5 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-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118577226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).