4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C17H19F3N2O3 — CID 134071428

IUPAC4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)CC2C1CCN2C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O3/c1-25-8-7-21-13-5-6-22(14(13)10-15(21)23)16(24)11-3-2-4-12(9-11)17(18,19)20/h2-4,9,13-14H,5-8,10H2,1H3
InChIKeySQZMRWJGTYLYPE-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.17
Rot. Bonds4

About 4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 134071428) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID134071428
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)CC2C1CCN2C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O3/c1-25-8-7-21-13-5-6-22(14(13)10-15(21)23)16(24)11-3-2-4-12(9-11)17(18,19)20/h2-4,9,13-14H,5-8,10H2,1H3
InChIKeySQZMRWJGTYLYPE-UHFFFAOYSA-N
XLogP2.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aS)-4-(2-methoxyethyl)-1-(5-methylpyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97408112
N-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide
CID 131654456
(3aR,6aS)-1-[2-(4-fluorophenyl)acetyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458676
(4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110124796
(3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136582
(4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135818
(3aS,6aR)-1-(3-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458743
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 81484757
1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 167776370
2-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 120986261
(3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98778729
1-[3-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
CID 43079381

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of 4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 134071428) is 4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for 4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for 4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is COCCN1C(=O)CC2C1CCN2C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is SQZMRWJGTYLYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-25-8-7-21-13-5-6-22(14(13)10-15(21)23)16(24)11-3-2-4-12(9-11)17(18,19)20/h2-4,9,13-14H,5-8,10H2,1H3.
What are the key properties of 4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 356.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 134071428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).