N-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide

C18H13F2N5O3 — CID 20852318

IUPACN-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
SMILESO=C(CN1N=NC2C(=O)N(c3ccc(F)cc3)C(=O)C21)Nc1ccccc1F
InChIInChI=1S/C18H13F2N5O3/c19-10-5-7-11(8-6-10)25-17(27)15-16(18(25)28)24(23-22-15)9-14(26)21-13-4-2-1-3-12(13)20/h1-8,15-16H,9H2,(H,21,26)
InChIKeyBNWHLZJCKRBPCG-UHFFFAOYSA-N
MW385.33 g/mol
LogP1.90
Rot. Bonds4

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

N-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (PubChem CID 20852318) has the molecular formula C18H13F2N5O3 and a molecular weight of 385.33 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
PubChem CID20852318
Molecular FormulaC18H13F2N5O3
Molecular Weight385.33 g/mol
Exact Mass385.10
IUPAC NameN-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
SMILESO=C(CN1N=NC2C(=O)N(c3ccc(F)cc3)C(=O)C21)Nc1ccccc1F
InChIInChI=1S/C18H13F2N5O3/c19-10-5-7-11(8-6-10)25-17(27)15-16(18(25)28)24(23-22-15)9-14(26)21-13-4-2-1-3-12(13)20/h1-8,15-16H,9H2,(H,21,26)
InChIKeyBNWHLZJCKRBPCG-UHFFFAOYSA-N
XLogP1.90
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 51467222
2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 7245457
2-[(3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 7245521
2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 40640918
2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 98203796
2-[(3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 2134436
2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 98196984
2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide
CID 98046217
2-[(3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 7245380
2-[(3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 7245382
2-[(3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide
CID 98203709
2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide
CID 98384022

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (CID 20852318) is N-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is O=C(CN1N=NC2C(=O)N(c3ccc(F)cc3)C(=O)C21)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The InChIKey is BNWHLZJCKRBPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5O3/c19-10-5-7-11(8-6-10)25-17(27)15-16(18(25)28)24(23-22-15)9-14(26)21-13-4-2-1-3-12(13)20/h1-8,15-16H,9H2,(H,21,26).
What are the key properties of N-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
N-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide has a molecular weight of 385.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is sourced from PubChem (CID 20852318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).