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

C24H17F2N5O4 — CID 98175668

IUPAC2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
SMILESO=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@@H]21)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H17F2N5O4/c25-18-11-8-15(12-19(18)26)31-23(33)21-22(24(31)34)30(29-28-21)13-20(32)27-14-6-9-17(10-7-14)35-16-4-2-1-3-5-16/h1-12,21-22H,13H2,(H,27,32)/t21-,22+/m0/s1
InChIKeyVBXJDNPYCLIYDI-FCHUYYIVSA-N
MW477.43 g/mol
LogP3.69
Rot. Bonds6

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

2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 98175668) has the molecular formula C24H17F2N5O4 and a molecular weight of 477.43 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
PubChem CID98175668
Molecular FormulaC24H17F2N5O4
Molecular Weight477.43 g/mol
Exact Mass477.12
IUPAC Name2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
SMILESO=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@@H]21)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H17F2N5O4/c25-18-11-8-15(12-19(18)26)31-23(33)21-22(24(31)34)30(29-28-21)13-20(32)27-14-6-9-17(10-7-14)35-16-4-2-1-3-5-16/h1-12,21-22H,13H2,(H,27,32)/t21-,22+/m0/s1
InChIKeyVBXJDNPYCLIYDI-FCHUYYIVSA-N
XLogP3.69
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide
CID 7246098
2-[5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 20852300
2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 41171283
2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 98204108
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-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 20855388
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-[(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
ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
CID 41171278
2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 16824492
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide (CID 98175668) is 2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide is O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@@H]21)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is VBXJDNPYCLIYDI-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H17F2N5O4/c25-18-11-8-15(12-19(18)26)31-23(33)21-22(24(31)34)30(29-28-21)13-20(32)27-14-6-9-17(10-7-14)35-16-4-2-1-3-5-16/h1-12,21-22H,13H2,(H,27,32)/t21-,22+/m0/s1.
What are the key properties of 2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide?
2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 477.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 98175668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).