4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C15H14F3NO5 — CID 67183007

IUPAC4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOc1cc(C2=CCN(C(=O)O)CC2)c(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C15H14F3NO5/c1-24-12-7-9(8-2-4-19(5-3-8)14(22)23)11(15(16,17)18)6-10(12)13(20)21/h2,6-7H,3-5H2,1H3,(H,20,21)(H,22,23)
InChIKeyJBRHPSPSKDZCRU-UHFFFAOYSA-N
MW345.27 g/mol
LogP3.18
Rot. Bonds3

About 4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 67183007) has the molecular formula C15H14F3NO5 and a molecular weight of 345.27 g/mol. Its IUPAC name is 4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID67183007
Molecular FormulaC15H14F3NO5
Molecular Weight345.27 g/mol
Exact Mass345.08
IUPAC Name4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOc1cc(C2=CCN(C(=O)O)CC2)c(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C15H14F3NO5/c1-24-12-7-9(8-2-4-19(5-3-8)14(22)23)11(15(16,17)18)6-10(12)13(20)21/h2,6-7H,3-5H2,1H3,(H,20,21)(H,22,23)
InChIKeyJBRHPSPSKDZCRU-UHFFFAOYSA-N
XLogP3.18
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 67183007) is 4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is COc1cc(C2=CCN(C(=O)O)CC2)c(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is JBRHPSPSKDZCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO5/c1-24-12-7-9(8-2-4-19(5-3-8)14(22)23)11(15(16,17)18)6-10(12)13(20)21/h2,6-7H,3-5H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 345.27 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 67183007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).