1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid

C16H14F3NO3 — CID 118981583

IUPAC1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC2=C(COC2)N(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H14F3NO3/c17-16(18,19)13-3-1-10(2-4-13)6-20-7-11(15(21)22)5-12-8-23-9-14(12)20/h1-5H,6-9H2,(H,21,22)
InChIKeyPIDWVUVWDZITLL-UHFFFAOYSA-N
MW325.29 g/mol
LogP2.82
Rot. Bonds3

About 1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid

1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid (PubChem CID 118981583) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid
PubChem CID118981583
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC2=C(COC2)N(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H14F3NO3/c17-16(18,19)13-3-1-10(2-4-13)6-20-7-11(15(21)22)5-12-8-23-9-14(12)20/h1-5H,6-9H2,(H,21,22)
InChIKeyPIDWVUVWDZITLL-UHFFFAOYSA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid (CID 118981583) is 1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid is O=C(O)C1=CC2=C(COC2)N(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid?
The InChIKey is PIDWVUVWDZITLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c17-16(18,19)13-3-1-10(2-4-13)6-20-7-11(15(21)22)5-12-8-23-9-14(12)20/h1-5H,6-9H2,(H,21,22).
What are the key properties of 1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid?
1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid has a molecular weight of 325.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-2H-furo[3,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 118981583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).