(3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

C13H12F3N3O2 — CID 155871068

IUPAC(3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESO=C1NC[C@@H]2CN(C(=O)c3ccnc(C(F)(F)F)c3)C[C@H]12
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)10-3-7(1-2-17-10)12(21)19-5-8-4-18-11(20)9(8)6-19/h1-3,8-9H,4-6H2,(H,18,20)/t8-,9+/m1/s1
InChIKeyFGJBCRFQPQRKPQ-BDAKNGLRSA-N
MW299.25 g/mol
LogP0.92
Rot. Bonds1

About (3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

(3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (PubChem CID 155871068) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is (3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
PubChem CID155871068
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name(3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESO=C1NC[C@@H]2CN(C(=O)c3ccnc(C(F)(F)F)c3)C[C@H]12
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)10-3-7(1-2-17-10)12(21)19-5-8-4-18-11(20)9(8)6-19/h1-3,8-9H,4-6H2,(H,18,20)/t8-,9+/m1/s1
InChIKeyFGJBCRFQPQRKPQ-BDAKNGLRSA-N
XLogP0.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 131688439
(3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 163317338
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660239
(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 121451640
(3aR,6aR)-5-(6-chloropyridine-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one;formic acid
CID 155871956
(3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 162638953
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone;hydrochloride
CID 120657928
1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 146080704
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660150
(3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 163311883
(3aS,6aS)-5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 163316169
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridazin-4-yl)methanone
CID 104671595

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (CID 155871068) is (3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is O=C1NC[C@@H]2CN(C(=O)c3ccnc(C(F)(F)F)c3)C[C@H]12.
What is the InChIKey of (3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is FGJBCRFQPQRKPQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)10-3-7(1-2-17-10)12(21)19-5-8-4-18-11(20)9(8)6-19/h1-3,8-9H,4-6H2,(H,18,20)/t8-,9+/m1/s1.
What are the key properties of (3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
(3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 299.25 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 155871068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).