4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid

C19H16F3NO5 — CID 174301526

IUPAC4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1C(=O)c1ccc(C(F)(F)F)cc1OC1CCCCO1
InChIInChI=1S/C19H16F3NO5/c20-19(21,22)11-4-5-13(15(9-11)28-16-3-1-2-8-27-16)17(24)12-6-7-23-10-14(12)18(25)26/h4-7,9-10,16H,1-3,8H2,(H,25,26)
InChIKeyBFWULFWGVPFNQS-UHFFFAOYSA-N
MW395.33 g/mol
LogP3.93
Rot. Bonds5

About 4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid

4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid (PubChem CID 174301526) has the molecular formula C19H16F3NO5 and a molecular weight of 395.33 g/mol. Its IUPAC name is 4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid
PubChem CID174301526
Molecular FormulaC19H16F3NO5
Molecular Weight395.33 g/mol
Exact Mass395.10
IUPAC Name4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1C(=O)c1ccc(C(F)(F)F)cc1OC1CCCCO1
InChIInChI=1S/C19H16F3NO5/c20-19(21,22)11-4-5-13(15(9-11)28-16-3-1-2-8-27-16)17(24)12-6-7-23-10-14(12)18(25)26/h4-7,9-10,16H,1-3,8H2,(H,25,26)
InChIKeyBFWULFWGVPFNQS-UHFFFAOYSA-N
XLogP3.93
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid (CID 174301526) is 4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid is O=C(O)c1cnccc1C(=O)c1ccc(C(F)(F)F)cc1OC1CCCCO1.
What is the InChIKey of 4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid?
The InChIKey is BFWULFWGVPFNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO5/c20-19(21,22)11-4-5-13(15(9-11)28-16-3-1-2-8-27-16)17(24)12-6-7-23-10-14(12)18(25)26/h4-7,9-10,16H,1-3,8H2,(H,25,26).
What are the key properties of 4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid?
4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid has a molecular weight of 395.33 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 174301526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).