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

C23H14F4N2O2S — CID 118577275

IUPAC2-fluoro-5-[3-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)s1
InChIInChI=1S/C23H14F4N2O2S/c1-12-5-8-19(32-12)18-11-20(23(25,26)27)29-21(28-18)15-4-2-3-13(9-15)14-6-7-17(24)16(10-14)22(30)31/h2-11H,1H3,(H,30,31)
InChIKeyPLEVGAHWWMPODM-UHFFFAOYSA-N
MW458.44 g/mol
LogP6.70
Rot. Bonds4

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

2-fluoro-5-[3-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118577275) has the molecular formula C23H14F4N2O2S and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118577275
Molecular FormulaC23H14F4N2O2S
Molecular Weight458.44 g/mol
Exact Mass458.07
IUPAC Name2-fluoro-5-[3-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)s1
InChIInChI=1S/C23H14F4N2O2S/c1-12-5-8-19(32-12)18-11-20(23(25,26)27)29-21(28-18)15-4-2-3-13(9-15)14-6-7-17(24)16(10-14)22(30)31/h2-11H,1H3,(H,30,31)
InChIKeyPLEVGAHWWMPODM-UHFFFAOYSA-N
XLogP6.70
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-5-[3-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-({[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoic acid
CID 2019604
2-(4-(5-Ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-ylamino)-3-fluorophenyl)acetic acid
CID 15951076
3-((2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoic acid
CID 24878617
4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581120
US9969726, Example 109
CID 118577167
US9969726, Example 107
CID 118577244
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 92
CID 118586364

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 118577275) is 2-fluoro-5-[3-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is Cc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)s1.
What is the InChIKey of 2-fluoro-5-[3-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is PLEVGAHWWMPODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N2O2S/c1-12-5-8-19(32-12)18-11-20(23(25,26)27)29-21(28-18)15-4-2-3-13(9-15)14-6-7-17(24)16(10-14)22(30)31/h2-11H,1H3,(H,30,31).
What are the key properties of 2-fluoro-5-[3-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-fluoro-5-[3-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 458.44 g/mol, XLogP of 6.70, 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-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118577275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).