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

C22H11ClF4N2O2S — CID 118577244

IUPAC5-[3-[4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4sccc4Cl)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C22H11ClF4N2O2S/c23-15-6-7-32-19(15)17-10-18(22(25,26)27)29-20(28-17)13-3-1-2-11(8-13)12-4-5-16(24)14(9-12)21(30)31/h1-10H,(H,30,31)
InChIKeyFMVAGTQFCNWANB-UHFFFAOYSA-N
MW478.85 g/mol
LogP7.05
Rot. Bonds4

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

5-[3-[4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 118577244) has the molecular formula C22H11ClF4N2O2S and a molecular weight of 478.85 g/mol. Its IUPAC name is 5-[3-[4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[3-[4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID118577244
Molecular FormulaC22H11ClF4N2O2S
Molecular Weight478.85 g/mol
Exact Mass478.02
IUPAC Name5-[3-[4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4sccc4Cl)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C22H11ClF4N2O2S/c23-15-6-7-32-19(15)17-10-18(22(25,26)27)29-20(28-17)13-3-1-2-11(8-13)12-4-5-16(24)14(9-12)21(30)31/h1-10H,(H,30,31)
InChIKeyFMVAGTQFCNWANB-UHFFFAOYSA-N
XLogP7.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-({[4-(4-Chlorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}methyl)benzoic acid
CID 2222590
4-({[4-(4-Chlorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}methyl)benzoic acid
CID 2229506
US9969726, Example 109
CID 118577167
US9969726, Example 112
CID 118577275
US9969726, Example 122
CID 118577307
US9969726, Example 80
CID 118577330
US9969726, Example 86
CID 118577435
US9969726, Example 104
CID 118586361
US9969726, Example 102
CID 118586363
US9969726, Example 98
CID 118586368
US9969726, Example 100
CID 118586369
US9969726, Example 110
CID 118586564

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[3-[4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid (CID 118577244) is 5-[3-[4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[3-[4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[3-[4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid is O=C(O)c1cc(-c2cccc(-c3nc(-c4sccc4Cl)cc(C(F)(F)F)n3)c2)ccc1F.
What is the InChIKey of 5-[3-[4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is FMVAGTQFCNWANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClF4N2O2S/c23-15-6-7-32-19(15)17-10-18(22(25,26)27)29-20(28-17)13-3-1-2-11(8-13)12-4-5-16(24)14(9-12)21(30)31/h1-10H,(H,30,31).
What are the key properties of 5-[3-[4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
5-[3-[4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 478.85 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118577244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).