N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide

C27H34FN5O4 — CID 134469922

About N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide

N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide (PubChem CID 134469922) has the molecular formula C27H34FN5O4 and a molecular weight of 511.60 g/mol. Its IUPAC name is N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
• PubChem CID: 134469922
• Molecular Formula: C27H34FN5O4
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.26
• IUPAC Name: N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
• SMILES: Cc1cccc(N)c1NC(=O)c1cc(F)c(-n2nc(C(C)O)n(C)c2=O)cc1OC(C)C1CCCCC1
• InChI: InChI=1S/C27H34FN5O4/c1-15-9-8-12-21(29)24(15)30-26(35)19-13-20(28)22(33-27(36)32(4)25(31-33)16(2)34)14-23(19)37-17(3)18-10-6-5-7-11-18/h8-9,12-14,16-18,34H,5-7,10-11,29H2,1-4H3,(H,30,35)
• InChIKey: RDCIQJYCCNFCRN-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 124.40 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	511.60
LogP ≤ 5	4.25
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 N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide?

The IUPAC name of N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide (CID 134469922) is N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide.

What is the SMILES notation for N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide?

The canonical SMILES for N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide is Cc1cccc(N)c1NC(=O)c1cc(F)c(-n2nc(C(C)O)n(C)c2=O)cc1OC(C)C1CCCCC1.

What is the InChIKey of N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide?

The InChIKey is RDCIQJYCCNFCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O4/c1-15-9-8-12-21(29)24(15)30-26(35)19-13-20(28)22(33-27(36)32(4)25(31-33)16(2)34)14-23(19)37-17(3)18-10-6-5-7-11-18/h8-9,12-14,16-18,34H,5-7,10-11,29H2,1-4H3,(H,30,35).

What are the key properties of N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide?

N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide has a molecular weight of 511.60 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-6-methylphenyl)-2-(1-cyclohexylethoxy)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide is sourced from PubChem (CID 134469922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).