4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide

C27H35FN6O3 — CID 146483806

About 4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide

4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide (PubChem CID 146483806) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide
• PubChem CID: 146483806
• Molecular Formula: C27H35FN6O3
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.28
• IUPAC Name: 4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide
• SMILES: Cc1cc(N)ccc1NC(=O)c1cc(F)c(-n2nc(C(C)N)n(C)c2=O)cc1OC(C)C1CCCCC1
• InChI: InChI=1S/C27H35FN6O3/c1-15-12-19(30)10-11-22(15)31-26(35)20-13-21(28)23(34-27(36)33(4)25(32-34)16(2)29)14-24(20)37-17(3)18-8-6-5-7-9-18/h10-14,16-18H,5-9,29-30H2,1-4H3,(H,31,35)
• InChIKey: XARMLDQGFBSVRK-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 130.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide?

The IUPAC name of 4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide (CID 146483806) is 4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide.

What is the SMILES notation for 4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide?

The canonical SMILES for 4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide is Cc1cc(N)ccc1NC(=O)c1cc(F)c(-n2nc(C(C)N)n(C)c2=O)cc1OC(C)C1CCCCC1.

What is the InChIKey of 4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide?

The InChIKey is XARMLDQGFBSVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-15-12-19(30)10-11-22(15)31-26(35)20-13-21(28)23(34-27(36)33(4)25(32-34)16(2)29)14-24(20)37-17(3)18-8-6-5-7-9-18/h10-14,16-18H,5-9,29-30H2,1-4H3,(H,31,35).

What are the key properties of 4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide?

4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide has a molecular weight of 510.61 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-aminoethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-amino-2-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluorobenzamide is sourced from PubChem (CID 146483806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).