2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

C14H12F3N3O4 — CID 3702012

IUPAC2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
SMILESNC(=O)CN1OC2C(=O)NC(=O)C2C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3O4/c15-14(16,17)7-3-1-2-6(4-7)10-9-11(13(23)19-12(9)22)24-20(10)5-8(18)21/h1-4,9-11H,5H2,(H2,18,21)(H,19,22,23)
InChIKeyFRWTXUJOXDHRRV-UHFFFAOYSA-N
MW343.26 g/mol
LogP0.12
Rot. Bonds3

About 2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (PubChem CID 3702012) has the molecular formula C14H12F3N3O4 and a molecular weight of 343.26 g/mol. Its IUPAC name is 2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
PubChem CID3702012
Molecular FormulaC14H12F3N3O4
Molecular Weight343.26 g/mol
Exact Mass343.08
IUPAC Name2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
SMILESNC(=O)CN1OC2C(=O)NC(=O)C2C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3O4/c15-14(16,17)7-3-1-2-6(4-7)10-9-11(13(23)19-12(9)22)24-20(10)5-8(18)21/h1-4,9-11H,5H2,(H2,18,21)(H,19,22,23)
InChIKeyFRWTXUJOXDHRRV-UHFFFAOYSA-N
XLogP0.12
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-2,4-dione
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1-ethyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
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3-hydroxy-2-[3-(trifluoromethyl)phenyl]imidazolidin-4-one
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2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3859666
(4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
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ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate
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2-methylsulfanylethyl (4S)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112452
1-cyclopropyl-2-oxo-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 135346548
5-acetyl-1-ethyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 73324828
4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide
CID 175659613

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
The IUPAC name of 2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (CID 3702012) is 2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.
What is the SMILES notation for 2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
The canonical SMILES for 2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is NC(=O)CN1OC2C(=O)NC(=O)C2C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
The InChIKey is FRWTXUJOXDHRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4/c15-14(16,17)7-3-1-2-6(4-7)10-9-11(13(23)19-12(9)22)24-20(10)5-8(18)21/h1-4,9-11H,5H2,(H2,18,21)(H,19,22,23).
What are the key properties of 2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide has a molecular weight of 343.26 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is sourced from PubChem (CID 3702012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).