(2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C12H9F3N2O5 — CID 87557953

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C12H9F3N2O5/c13-12(14,15)6-21-8-2-1-7(5-16-8)11(20)22-17-9(18)3-4-10(17)19/h1-2,5H,3-4,6H2
InChIKeyHNCOSKHGYYABQY-UHFFFAOYSA-N
MW318.21 g/mol
LogP1.24
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

(2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 87557953) has the molecular formula C12H9F3N2O5 and a molecular weight of 318.21 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
PubChem CID87557953
Molecular FormulaC12H9F3N2O5
Molecular Weight318.21 g/mol
Exact Mass318.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C12H9F3N2O5/c13-12(14,15)6-21-8-2-1-7(5-16-8)11(20)22-17-9(18)3-4-10(17)19/h1-2,5H,3-4,6H2
InChIKeyHNCOSKHGYYABQY-UHFFFAOYSA-N
XLogP1.24
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46696653
6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;hydrochloride
CID 165153609
N-cycloheptyl-N-methyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 134036717
N-ethyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 70972173
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide
CID 51324936
[(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 100636861
N-(1,3-benzodioxol-5-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 17472215
6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 154779637
[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 2746140
N-pyridin-2-yl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 51322720
N-cyclopropyl-N-(thiophen-2-ylmethyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 134004580
N-piperidin-4-yl-N-propyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;hydrochloride
CID 119824854

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 87557953) is (2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is O=C(ON1C(=O)CCC1=O)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The InChIKey is HNCOSKHGYYABQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O5/c13-12(14,15)6-21-8-2-1-7(5-16-8)11(20)22-17-9(18)3-4-10(17)19/h1-2,5H,3-4,6H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 318.21 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 87557953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).