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

C21H19F2N5O3 — CID 18591197

IUPACN-(2,4-difluorophenyl)-2-[4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
SMILESCC(C)c1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc(F)cc4F)C3C2=O)cc1
InChIInChI=1S/C21H19F2N5O3/c1-11(2)12-3-6-14(7-4-12)28-20(30)18-19(21(28)31)27(26-25-18)10-17(29)24-16-8-5-13(22)9-15(16)23/h3-9,11,18-19H,10H2,1-2H3,(H,24,29)
InChIKeyTVDBKRLARJXULO-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.02
Rot. Bonds5

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

N-(2,4-difluorophenyl)-2-[4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (PubChem CID 18591197) has the molecular formula C21H19F2N5O3 and a molecular weight of 427.41 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
PubChem CID18591197
Molecular FormulaC21H19F2N5O3
Molecular Weight427.41 g/mol
Exact Mass427.15
IUPAC NameN-(2,4-difluorophenyl)-2-[4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
SMILESCC(C)c1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc(F)cc4F)C3C2=O)cc1
InChIInChI=1S/C21H19F2N5O3/c1-11(2)12-3-6-14(7-4-12)28-20(30)18-19(21(28)31)27(26-25-18)10-17(29)24-16-8-5-13(22)9-15(16)23/h3-9,11,18-19H,10H2,1-2H3,(H,24,29)
InChIKeyTVDBKRLARJXULO-UHFFFAOYSA-N
XLogP3.02
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (CID 18591197) is N-(2,4-difluorophenyl)-2-[4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is CC(C)c1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc(F)cc4F)C3C2=O)cc1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The InChIKey is TVDBKRLARJXULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3/c1-11(2)12-3-6-14(7-4-12)28-20(30)18-19(21(28)31)27(26-25-18)10-17(29)24-16-8-5-13(22)9-15(16)23/h3-9,11,18-19H,10H2,1-2H3,(H,24,29).
What are the key properties of N-(2,4-difluorophenyl)-2-[4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
N-(2,4-difluorophenyl)-2-[4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide has a molecular weight of 427.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is sourced from PubChem (CID 18591197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).