2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid

C13H13F3N2O3 — CID 175550558

IUPAC2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1C=C(c2ccc(C(F)(F)F)nc2)CCC1CO
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)11-4-2-8(5-17-11)9-1-3-10(7-19)18(6-9)12(20)21/h2,4-6,10,19H,1,3,7H2,(H,20,21)
InChIKeyQOYPQPDXFDSJTR-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.58
Rot. Bonds2

About 2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid

2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 175550558) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID175550558
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1C=C(c2ccc(C(F)(F)F)nc2)CCC1CO
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)11-4-2-8(5-17-11)9-1-3-10(7-19)18(6-9)12(20)21/h2,4-6,10,19H,1,3,7H2,(H,20,21)
InChIKeyQOYPQPDXFDSJTR-UHFFFAOYSA-N
XLogP2.58
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 128988229
2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylic acid
CID 140555411
4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370522
2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylic acid;hydrochloride
CID 140555410
[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanol
CID 169180436
9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966189
[(3R)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methanol
CID 169180430
bis[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 87948655
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 62468280
1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone
CID 126648362
5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxylic acid
CID 68755890
(2S)-5-oxo-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxylic acid
CID 67456864

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid (CID 175550558) is 2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1C=C(c2ccc(C(F)(F)F)nc2)CCC1CO.
What is the InChIKey of 2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is QOYPQPDXFDSJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c14-13(15,16)11-4-2-8(5-17-11)9-1-3-10(7-19)18(6-9)12(20)21/h2,4-6,10,19H,1,3,7H2,(H,20,21).
What are the key properties of 2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid?
2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 175550558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).