4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid

C21H13F3N2O2S — CID 67185102

IUPAC4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)n1
InChIInChI=1S/C21H13F3N2O2S/c22-21(23,24)14-5-1-3-12(9-14)10-15-11-13-4-2-6-16(18(13)29-15)17-7-8-25-19(26-17)20(27)28/h1-9,11H,10H2,(H,27,28)
InChIKeyCHCHNWSGUUCCCL-UHFFFAOYSA-N
MW414.41 g/mol
LogP5.67
Rot. Bonds4

About 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid

4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid (PubChem CID 67185102) has the molecular formula C21H13F3N2O2S and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid
PubChem CID67185102
Molecular FormulaC21H13F3N2O2S
Molecular Weight414.41 g/mol
Exact Mass414.06
IUPAC Name4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)n1
InChIInChI=1S/C21H13F3N2O2S/c22-21(23,24)14-5-1-3-12(9-14)10-15-11-13-4-2-6-16(18(13)29-15)17-7-8-25-19(26-17)20(27)28/h1-9,11H,10H2,(H,27,28)
InChIKeyCHCHNWSGUUCCCL-UHFFFAOYSA-N
XLogP5.67
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid (CID 67185102) is 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid is O=C(O)c1nccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)n1.
What is the InChIKey of 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid?
The InChIKey is CHCHNWSGUUCCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O2S/c22-21(23,24)14-5-1-3-12(9-14)10-15-11-13-4-2-6-16(18(13)29-15)17-7-8-25-19(26-17)20(27)28/h1-9,11H,10H2,(H,27,28).
What are the key properties of 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid?
4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid has a molecular weight of 414.41 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 67185102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).