2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide

C27H39F3N4O2 — CID 46926833

About 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide

2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide (PubChem CID 46926833) has the molecular formula C27H39F3N4O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
• PubChem CID: 46926833
• Molecular Formula: C27H39F3N4O2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.30
• IUPAC Name: 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
• SMILES: Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCCNC(C)(C)C)n1CC1CCC1
• InChI: InChI=1S/C27H39F3N4O2/c1-25(2,3)22-16-23(34(33(22)7)17-18-9-8-10-18)32-24(35)20-15-19(27(28,29)30)11-12-21(20)36-14-13-31-26(4,5)6/h11-12,15-16,18,31H,8-10,13-14,17H2,1-7H3/b32-23+
• InChIKey: FADMYPOGMGYADU-AWSUPERCSA-N
• XLogP: 5.45
• TPSA: 60.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide (CID 46926833) is 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide is Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCCNC(C)(C)C)n1CC1CCC1.

What is the InChIKey of 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?

The InChIKey is FADMYPOGMGYADU-AWSUPERCSA-N. The full InChI is InChI=1S/C27H39F3N4O2/c1-25(2,3)22-16-23(34(33(22)7)17-18-9-8-10-18)32-24(35)20-15-19(27(28,29)30)11-12-21(20)36-14-13-31-26(4,5)6/h11-12,15-16,18,31H,8-10,13-14,17H2,1-7H3/b32-23+.

What are the key properties of 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?

2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide has a molecular weight of 508.63 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46926833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).