N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide

C28H24F2N6O2 — CID 89200072

About N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide

N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide (PubChem CID 89200072) has the molecular formula C28H24F2N6O2 and a molecular weight of 514.54 g/mol. Its IUPAC name is N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide
• PubChem CID: 89200072
• Molecular Formula: C28H24F2N6O2
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.19
• IUPAC Name: N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide
• SMILES: COc1cc(C(=O)N(Cc2ccc(F)cc2F)Cc2nncn2Cc2ccc(N)cc2)nc2ccccc12
• InChI: InChI=1S/C28H24F2N6O2/c1-38-26-13-25(33-24-5-3-2-4-22(24)26)28(37)35(15-19-8-9-20(29)12-23(19)30)16-27-34-32-17-36(27)14-18-6-10-21(31)11-7-18/h2-13,17H,14-16,31H2,1H3
• InChIKey: WZCRUAIPVPTYAV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide?

The IUPAC name of N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide (CID 89200072) is N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide.

What is the SMILES notation for N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide?

The canonical SMILES for N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide is COc1cc(C(=O)N(Cc2ccc(F)cc2F)Cc2nncn2Cc2ccc(N)cc2)nc2ccccc12.

What is the InChIKey of N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide?

The InChIKey is WZCRUAIPVPTYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O2/c1-38-26-13-25(33-24-5-3-2-4-22(24)26)28(37)35(15-19-8-9-20(29)12-23(19)30)16-27-34-32-17-36(27)14-18-6-10-21(31)11-7-18/h2-13,17H,14-16,31H2,1H3.

What are the key properties of N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide?

N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-aminophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-4-methoxyquinoline-2-carboxamide is sourced from PubChem (CID 89200072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).