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

C23H16F3NO3 — CID 67186167

IUPAC2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylic acid
SMILESCc1c(Cc2cccc(C(F)(F)F)c2)oc2c(-c3cc(C(=O)O)ccn3)cccc12
InChIInChI=1S/C23H16F3NO3/c1-13-17-6-3-7-18(19-12-15(22(28)29)8-9-27-19)21(17)30-20(13)11-14-4-2-5-16(10-14)23(24,25)26/h2-10,12H,11H2,1H3,(H,28,29)
InChIKeyPPPLNUHLAHQIJZ-UHFFFAOYSA-N
MW411.38 g/mol
LogP6.11
Rot. Bonds4

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

2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylic acid (PubChem CID 67186167) has the molecular formula C23H16F3NO3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylic acid
PubChem CID67186167
Molecular FormulaC23H16F3NO3
Molecular Weight411.38 g/mol
Exact Mass411.11
IUPAC Name2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylic acid
SMILESCc1c(Cc2cccc(C(F)(F)F)c2)oc2c(-c3cc(C(=O)O)ccn3)cccc12
InChIInChI=1S/C23H16F3NO3/c1-13-17-6-3-7-18(19-12-15(22(28)29)8-9-27-19)21(17)30-20(13)11-14-4-2-5-16(10-14)23(24,25)26/h2-10,12H,11H2,1H3,(H,28,29)
InChIKeyPPPLNUHLAHQIJZ-UHFFFAOYSA-N
XLogP6.11
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylic acid (CID 67186167) is 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylic acid is Cc1c(Cc2cccc(C(F)(F)F)c2)oc2c(-c3cc(C(=O)O)ccn3)cccc12.
What is the InChIKey of 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylic acid?
The InChIKey is PPPLNUHLAHQIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3/c1-13-17-6-3-7-18(19-12-15(22(28)29)8-9-27-19)21(17)30-20(13)11-14-4-2-5-16(10-14)23(24,25)26/h2-10,12H,11H2,1H3,(H,28,29).
What are the key properties of 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylic acid?
2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylic acid has a molecular weight of 411.38 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 67186167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).