7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C13H11F3N4O3 — CID 127729779

IUPAC7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)N2CCN(C(=O)c3ncccc3C(F)(F)F)CC12
InChIInChI=1S/C13H11F3N4O3/c14-13(15,16)7-2-1-3-17-9(7)11(22)19-4-5-20-8(6-19)10(21)18-12(20)23/h1-3,8H,4-6H2,(H,18,21,23)
InChIKeyCVCZEHQBQAOWJX-UHFFFAOYSA-N
MW328.25 g/mol
LogP0.48
Rot. Bonds1

About 7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 127729779) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is 7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID127729779
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC Name7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)N2CCN(C(=O)c3ncccc3C(F)(F)F)CC12
InChIInChI=1S/C13H11F3N4O3/c14-13(15,16)7-2-1-3-17-9(7)11(22)19-4-5-20-8(6-19)10(21)18-12(20)23/h1-3,8H,4-6H2,(H,18,21,23)
InChIKeyCVCZEHQBQAOWJX-UHFFFAOYSA-N
XLogP0.48
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,3-difluoroazetidin-1-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 175772486
(3-anilinopyrrolidin-1-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 136519872
7-[2-[4-(trifluoromethyl)phenyl]benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 139006280
2-[4-[3-(trifluoromethyl)pyridine-2-carbonyl]morpholin-2-yl]acetic acid
CID 120527535
(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 128974482
tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate
CID 91648435
N,6-dimethyl-9-oxo-12-[2-(trifluoromethyl)benzoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide
CID 91170995
(8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 164631190
7-(3-hydroxypyridine-2-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095243
2-(3-hydroxypyridine-2-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863356
[(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 124591094
(3-tert-butyl-2-pyridinyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 89458475

Frequently Asked Questions

What is the IUPAC name of 7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of 7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 127729779) is 7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for 7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for 7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is O=C1NC(=O)N2CCN(C(=O)c3ncccc3C(F)(F)F)CC12.
What is the InChIKey of 7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is CVCZEHQBQAOWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3/c14-13(15,16)7-2-1-3-17-9(7)11(22)19-4-5-20-8(6-19)10(21)18-12(20)23/h1-3,8H,4-6H2,(H,18,21,23).
What are the key properties of 7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 328.25 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 127729779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).