5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid

C26H18F4N2O4 — CID 118577340

IUPAC5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)cc1OC
InChIInChI=1S/C26H18F4N2O4/c1-35-21-9-7-16(12-22(21)36-2)20-13-23(26(28,29)30)32-24(31-20)17-5-3-4-14(10-17)15-6-8-19(27)18(11-15)25(33)34/h3-13H,1-2H3,(H,33,34)
InChIKeyBZIXMBLQQPIFJZ-UHFFFAOYSA-N
MW498.43 g/mol
LogP6.35
Rot. Bonds6

About 5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid

5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 118577340) has the molecular formula C26H18F4N2O4 and a molecular weight of 498.43 g/mol. Its IUPAC name is 5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID118577340
Molecular FormulaC26H18F4N2O4
Molecular Weight498.43 g/mol
Exact Mass498.12
IUPAC Name5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)cc1OC
InChIInChI=1S/C26H18F4N2O4/c1-35-21-9-7-16(12-22(21)36-2)20-13-23(26(28,29)30)32-24(31-20)17-5-3-4-14(10-17)15-6-8-19(27)18(11-15)25(33)34/h3-13H,1-2H3,(H,33,34)
InChIKeyBZIXMBLQQPIFJZ-UHFFFAOYSA-N
XLogP6.35
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid with MolForge

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Related Compounds

2-Fluoro-5-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzoic acid
CID 11696919
3-{6-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-2-methylsulfanyl-pyrimidin-4-yl}-benzoic acid
CID 53325848
3-[[[4-(4-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]methyl]benzoic acid
CID 1252042
3-[3-[3-(2,4-Diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 127043135
4-[3-[3-(2,4-Diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 127043324
US9969726, Example 120
CID 118577226
US9969726, Example 94
CID 118577362
US9969726, Example 114
CID 118586565
US9969726, Example 113
CID 118586573
US9969726, Example 87
CID 118586642
2-[2-[(4-Fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one
CID 122188864
1-[4-(Difluoromethyl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 17026771

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid (CID 118577340) is 5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid is COc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)cc1OC.
What is the InChIKey of 5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is BZIXMBLQQPIFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N2O4/c1-35-21-9-7-16(12-22(21)36-2)20-13-23(26(28,29)30)32-24(31-20)17-5-3-4-14(10-17)15-6-8-19(27)18(11-15)25(33)34/h3-13H,1-2H3,(H,33,34).
What are the key properties of 5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 498.43 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118577340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).