2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate

C26H34F3N5O3 — CID 145160076

About 2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate

2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate (PubChem CID 145160076) has the molecular formula C26H34F3N5O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate.

Molecular Properties

• Compound Name: 2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate
• PubChem CID: 145160076
• Molecular Formula: C26H34F3N5O3
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.26
• IUPAC Name: 2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate
• SMILES: C=C1CC(C)(C)Cc2c1c(C(F)(F)F)nn2-c1ccc(C(N)=O)c(N)c1.NCC(=O)OC1CCCCC1
• InChI: InChI=1S/C18H19F3N4O.C8H15NO2/c1-9-7-17(2,3)8-13-14(9)15(18(19,20)21)24-25(13)10-4-5-11(16(23)26)12(22)6-10;9-6-8(10)11-7-4-2-1-3-5-7/h4-6H,1,7-8,22H2,2-3H3,(H2,23,26);7H,1-6,9H2
• InChIKey: MUHUEYWPRZBVJE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 139.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate?

The IUPAC name of 2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate (CID 145160076) is 2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate.

What is the SMILES notation for 2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate?

The canonical SMILES for 2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate is C=C1CC(C)(C)Cc2c1c(C(F)(F)F)nn2-c1ccc(C(N)=O)c(N)c1.NCC(=O)OC1CCCCC1.

What is the InChIKey of 2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate?

The InChIKey is MUHUEYWPRZBVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O.C8H15NO2/c1-9-7-17(2,3)8-13-14(9)15(18(19,20)21)24-25(13)10-4-5-11(16(23)26)12(22)6-10;9-6-8(10)11-7-4-2-1-3-5-7/h4-6H,1,7-8,22H2,2-3H3,(H2,23,26);7H,1-6,9H2.

What are the key properties of 2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate?

2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate has a molecular weight of 521.58 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6,6-dimethyl-4-methylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide;cyclohexyl 2-aminoacetate is sourced from PubChem (CID 145160076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).