N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide

C25H35F3N4O5S — CID 66643144

About N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide

N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide (PubChem CID 66643144) has the molecular formula C25H35F3N4O5S and a molecular weight of 560.64 g/mol. Its IUPAC name is N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide
• PubChem CID: 66643144
• Molecular Formula: C25H35F3N4O5S
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.23
• IUPAC Name: N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide
• SMILES: CCS(=O)(=O)NCCOc1ccc(C(F)(F)F)cc1C(=O)/N=c1\cc(C(C)(C)C)n(C)n1C[C@H]1CCCO1
• InChI: InChI=1S/C25H35F3N4O5S/c1-6-38(34,35)29-11-13-37-20-10-9-17(25(26,27)28)14-19(20)23(33)30-22-15-21(24(2,3)4)31(5)32(22)16-18-8-7-12-36-18/h9-10,14-15,18,29H,6-8,11-13,16H2,1-5H3/b30-22+/t18-/m1/s1
• InChIKey: JYHNVVOTMXJKSO-SGPAOCDASA-N
• XLogP: 3.38
• TPSA: 103.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide (CID 66643144) is N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide is CCS(=O)(=O)NCCOc1ccc(C(F)(F)F)cc1C(=O)/N=c1\cc(C(C)(C)C)n(C)n1C[C@H]1CCCO1.

What is the InChIKey of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide?

The InChIKey is JYHNVVOTMXJKSO-SGPAOCDASA-N. The full InChI is InChI=1S/C25H35F3N4O5S/c1-6-38(34,35)29-11-13-37-20-10-9-17(25(26,27)28)14-19(20)23(33)30-22-15-21(24(2,3)4)31(5)32(22)16-18-8-7-12-36-18/h9-10,14-15,18,29H,6-8,11-13,16H2,1-5H3/b30-22+/t18-/m1/s1.

What are the key properties of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide?

N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 560.64 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66643144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).