4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

C19H12ClF3N2O2S — CID 2229506

IUPAC4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H12ClF3N2O2S/c20-14-7-5-12(6-8-14)15-9-16(19(21,22)23)25-18(24-15)28-10-11-1-3-13(4-2-11)17(26)27/h1-9H,10H2,(H,26,27)
InChIKeyVEKYCRYTCOMEMD-UHFFFAOYSA-N
MW424.83 g/mol
LogP5.81
Rot. Bonds5

About 4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 2229506) has the molecular formula C19H12ClF3N2O2S and a molecular weight of 424.83 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID2229506
Molecular FormulaC19H12ClF3N2O2S
Molecular Weight424.83 g/mol
Exact Mass424.03
IUPAC Name4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H12ClF3N2O2S/c20-14-7-5-12(6-8-14)15-9-16(19(21,22)23)25-18(24-15)28-10-11-1-3-13(4-2-11)17(26)27/h1-9H,10H2,(H,26,27)
InChIKeyVEKYCRYTCOMEMD-UHFFFAOYSA-N
XLogP5.81
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.83
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-({[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoic acid
CID 2019604
3-[(4-Chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 118908916
3-({[4-(4-Chlorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}methyl)benzoic acid
CID 2222590
4-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 935549
4-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 2008984
US9969726, Example 107
CID 118577244
US9969726, Example 98
CID 118586368
US9969726, Example 110
CID 118586564
Benzeneacetic acid, alpha-((4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl)thio)-
CID 3065174
4-[(4-Methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 1090735
4-[2-(4-Methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid
CID 118724370
4-(4-Methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid
CID 118724371

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 2229506) is 4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is VEKYCRYTCOMEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O2S/c20-14-7-5-12(6-8-14)15-9-16(19(21,22)23)25-18(24-15)28-10-11-1-3-13(4-2-11)17(26)27/h1-9H,10H2,(H,26,27).
What are the key properties of 4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 424.83 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 2229506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).