2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C20H15F2N5O5 — CID 41171266

IUPAC2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H15F2N5O5/c21-12-3-2-11(8-13(12)22)27-19(29)17-18(20(27)30)26(25-24-17)9-16(28)23-10-1-4-14-15(7-10)32-6-5-31-14/h1-4,7-8,17-18H,5-6,9H2,(H,23,28)/t17-,18+/m1/s1
InChIKeyAFGXUIHMTQMHMH-MSOLQXFVSA-N
MW443.37 g/mol
LogP1.67
Rot. Bonds4

About 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 41171266) has the molecular formula C20H15F2N5O5 and a molecular weight of 443.37 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID41171266
Molecular FormulaC20H15F2N5O5
Molecular Weight443.37 g/mol
Exact Mass443.10
IUPAC Name2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H15F2N5O5/c21-12-3-2-11(8-13(12)22)27-19(29)17-18(20(27)30)26(25-24-17)9-16(28)23-10-1-4-14-15(7-10)32-6-5-31-14/h1-4,7-8,17-18H,5-6,9H2,(H,23,28)/t17-,18+/m1/s1
InChIKeyAFGXUIHMTQMHMH-MSOLQXFVSA-N
XLogP1.67
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 98196986
2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 51467278
2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide
CID 7246098
2-[(3aR,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide
CID 51467273
2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 18591259
2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 41171248
2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 30605757
2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 98203872
2-[(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 98203987
2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide
CID 98047007
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 20852357
2-[(3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide
CID 51390794

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 41171266) is 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is AFGXUIHMTQMHMH-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H15F2N5O5/c21-12-3-2-11(8-13(12)22)27-19(29)17-18(20(27)30)26(25-24-17)9-16(28)23-10-1-4-14-15(7-10)32-6-5-31-14/h1-4,7-8,17-18H,5-6,9H2,(H,23,28)/t17-,18+/m1/s1.
What are the key properties of 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 443.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 41171266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).