5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid

C16H9F3N2O2S — CID 42624073

IUPAC5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3cccc(C(F)(F)F)c3)n2)s1
InChIInChI=1S/C16H9F3N2O2S/c17-16(18,19)10-3-1-2-9(8-10)14-20-7-6-11(21-14)12-4-5-13(24-12)15(22)23/h1-8H,(H,22,23)
InChIKeyPWMFQJWFKNOMDC-UHFFFAOYSA-N
MW350.32 g/mol
LogP4.59
Rot. Bonds3

About 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid

5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 42624073) has the molecular formula C16H9F3N2O2S and a molecular weight of 350.32 g/mol. Its IUPAC name is 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID42624073
Molecular FormulaC16H9F3N2O2S
Molecular Weight350.32 g/mol
Exact Mass350.03
IUPAC Name5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3cccc(C(F)(F)F)c3)n2)s1
InChIInChI=1S/C16H9F3N2O2S/c17-16(18,19)10-3-1-2-9(8-10)14-20-7-6-11(21-14)12-4-5-13(24-12)15(22)23/h1-8H,(H,22,23)
InChIKeyPWMFQJWFKNOMDC-UHFFFAOYSA-N
XLogP4.59
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 42624073) is 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2ccnc(-c3cccc(C(F)(F)F)c3)n2)s1.
What is the InChIKey of 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is PWMFQJWFKNOMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O2S/c17-16(18,19)10-3-1-2-9(8-10)14-20-7-6-11(21-14)12-4-5-13(24-12)15(22)23/h1-8H,(H,22,23).
What are the key properties of 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid?
5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 350.32 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 42624073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).