3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C27H21F3N4O6 — CID 3455469

IUPAC3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3cccc(C(F)(F)F)c3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1Cc1ccccn1
InChIInChI=1S/C27H21F3N4O6/c28-27(29,30)17-5-3-4-16(12-17)22-20-21(24(36)33(23(20)35)14-18-6-1-2-11-31-18)26(32-22,25(37)38)13-15-7-9-19(10-8-15)34(39)40/h1-12,20-22,32H,13-14H2,(H,37,38)
InChIKeyFOJHJBJFZFUBHH-UHFFFAOYSA-N
MW554.48 g/mol
LogP3.52
Rot. Bonds7

About 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3455469) has the molecular formula C27H21F3N4O6 and a molecular weight of 554.48 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3455469
Molecular FormulaC27H21F3N4O6
Molecular Weight554.48 g/mol
Exact Mass554.14
IUPAC Name3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3cccc(C(F)(F)F)c3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1Cc1ccccn1
InChIInChI=1S/C27H21F3N4O6/c28-27(29,30)17-5-3-4-16(12-17)22-20-21(24(36)33(23(20)35)14-18-6-1-2-11-31-18)26(32-22,25(37)38)13-15-7-9-19(10-8-15)34(39)40/h1-12,20-22,32H,13-14H2,(H,37,38)
InChIKeyFOJHJBJFZFUBHH-UHFFFAOYSA-N
XLogP3.52
TPSA142.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3455469) is 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3cccc(C(F)(F)F)c3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1Cc1ccccn1.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is FOJHJBJFZFUBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O6/c28-27(29,30)17-5-3-4-16(12-17)22-20-21(24(36)33(23(20)35)14-18-6-1-2-11-31-18)26(32-22,25(37)38)13-15-7-9-19(10-8-15)34(39)40/h1-12,20-22,32H,13-14H2,(H,37,38).
What are the key properties of 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 554.48 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3455469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).