5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C18H11F5N4O2 — CID 20855445

IUPAC5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1C2N=NN(Cc3cccc(C(F)(F)F)c3)C2C(=O)N1c1ccc(F)c(F)c1
InChIInChI=1S/C18H11F5N4O2/c19-12-5-4-11(7-13(12)20)27-16(28)14-15(17(27)29)26(25-24-14)8-9-2-1-3-10(6-9)18(21,22)23/h1-7,14-15H,8H2
InChIKeyNHGMIWKDEYYEEG-UHFFFAOYSA-N
MW410.30 g/mol
LogP3.48
Rot. Bonds3

About 5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 20855445) has the molecular formula C18H11F5N4O2 and a molecular weight of 410.30 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID20855445
Molecular FormulaC18H11F5N4O2
Molecular Weight410.30 g/mol
Exact Mass410.08
IUPAC Name5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1C2N=NN(Cc3cccc(C(F)(F)F)c3)C2C(=O)N1c1ccc(F)c(F)c1
InChIInChI=1S/C18H11F5N4O2/c19-12-5-4-11(7-13(12)20)27-16(28)14-15(17(27)29)26(25-24-14)8-9-2-1-3-10(6-9)18(21,22)23/h1-7,14-15H,8H2
InChIKeyNHGMIWKDEYYEEG-UHFFFAOYSA-N
XLogP3.48
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 20855445) is 5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1C2N=NN(Cc3cccc(C(F)(F)F)c3)C2C(=O)N1c1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is NHGMIWKDEYYEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N4O2/c19-12-5-4-11(7-13(12)20)27-16(28)14-15(17(27)29)26(25-24-14)8-9-2-1-3-10(6-9)18(21,22)23/h1-7,14-15H,8H2.
What are the key properties of 5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 410.30 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 20855445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).