N-(2-phenylethyl)-6-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxamide

C28H25F3N4O2 — CID 25105829

About N-(2-phenylethyl)-6-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxamide

N-(2-phenylethyl)-6-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxamide (PubChem CID 25105829) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is N-(2-phenylethyl)-6-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-phenylethyl)-6-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxamide
• PubChem CID: 25105829
• Molecular Formula: C28H25F3N4O2
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.19
• IUPAC Name: N-(2-phenylethyl)-6-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxamide
• SMILES: O=C(NCCc1ccccc1)c1ccc(N2CC3=C(CN(C(=O)c4ccccc4C(F)(F)F)C3)C2)nc1
• InChI: InChI=1S/C28H25F3N4O2/c29-28(30,31)24-9-5-4-8-23(24)27(37)35-17-21-15-34(16-22(21)18-35)25-11-10-20(14-33-25)26(36)32-13-12-19-6-2-1-3-7-19/h1-11,14H,12-13,15-18H2,(H,32,36)
• InChIKey: PPAOFKXTTYGGMQ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-6-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-(2-phenylethyl)-6-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxamide (CID 25105829) is N-(2-phenylethyl)-6-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(2-phenylethyl)-6-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(2-phenylethyl)-6-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxamide is O=C(NCCc1ccccc1)c1ccc(N2CC3=C(CN(C(=O)c4ccccc4C(F)(F)F)C3)C2)nc1.

What is the InChIKey of N-(2-phenylethyl)-6-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxamide?

The InChIKey is PPAOFKXTTYGGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c29-28(30,31)24-9-5-4-8-23(24)27(37)35-17-21-15-34(16-22(21)18-35)25-11-10-20(14-33-25)26(36)32-13-12-19-6-2-1-3-7-19/h1-11,14H,12-13,15-18H2,(H,32,36).

What are the key properties of N-(2-phenylethyl)-6-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxamide?

N-(2-phenylethyl)-6-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-phenylethyl)-6-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 25105829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).