5-[tert-butyl(dimethyl)silyl]oxy-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pent-3-ynoic acid;4-cyano-3-(trifluoromethyl)benzamide

C31H33F7N2O4Si — CID 87687860

About 5-[tert-butyl(dimethyl)silyl]oxy-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pent-3-ynoic acid;4-cyano-3-(trifluoromethyl)benzamide

5-[tert-butyl(dimethyl)silyl]oxy-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pent-3-ynoic acid;4-cyano-3-(trifluoromethyl)benzamide (PubChem CID 87687860) has the molecular formula C31H33F7N2O4Si and a molecular weight of 658.69 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pent-3-ynoic acid;4-cyano-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 5-[tert-butyl(dimethyl)silyl]oxy-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pent-3-ynoic acid;4-cyano-3-(trifluoromethyl)benzamide
• PubChem CID: 87687860
• Molecular Formula: C31H33F7N2O4Si
• Molecular Weight: 658.69 g/mol
• Exact Mass: 658.21
• IUPAC Name: 5-[tert-butyl(dimethyl)silyl]oxy-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pent-3-ynoic acid;4-cyano-3-(trifluoromethyl)benzamide
• SMILES: CC(C)(C)[Si](C)(C)OCC#CC(CC1(c2cc(C(F)(F)F)ccc2F)CC1)C(=O)O.N#Cc1ccc(C(N)=O)cc1C(F)(F)F
• InChI: InChI=1S/C22H28F4O3Si.C9H5F3N2O/c1-20(2,3)30(4,5)29-12-6-7-15(19(27)28)14-21(10-11-21)17-13-16(22(24,25)26)8-9-18(17)23;10-9(11,12)7-3-5(8(14)15)1-2-6(7)4-13/h8-9,13,15H,10-12,14H2,1-5H3,(H,27,28);1-3H,(H2,14,15)
• InChIKey: DTRWPYAEFOXANT-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 113.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.69
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pent-3-ynoic acid;4-cyano-3-(trifluoromethyl)benzamide?

The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pent-3-ynoic acid;4-cyano-3-(trifluoromethyl)benzamide (CID 87687860) is 5-[tert-butyl(dimethyl)silyl]oxy-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pent-3-ynoic acid;4-cyano-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pent-3-ynoic acid;4-cyano-3-(trifluoromethyl)benzamide?

The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pent-3-ynoic acid;4-cyano-3-(trifluoromethyl)benzamide is CC(C)(C)[Si](C)(C)OCC#CC(CC1(c2cc(C(F)(F)F)ccc2F)CC1)C(=O)O.N#Cc1ccc(C(N)=O)cc1C(F)(F)F.

What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pent-3-ynoic acid;4-cyano-3-(trifluoromethyl)benzamide?

The InChIKey is DTRWPYAEFOXANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4O3Si.C9H5F3N2O/c1-20(2,3)30(4,5)29-12-6-7-15(19(27)28)14-21(10-11-21)17-13-16(22(24,25)26)8-9-18(17)23;10-9(11,12)7-3-5(8(14)15)1-2-6(7)4-13/h8-9,13,15H,10-12,14H2,1-5H3,(H,27,28);1-3H,(H2,14,15).

What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pent-3-ynoic acid;4-cyano-3-(trifluoromethyl)benzamide?

5-[tert-butyl(dimethyl)silyl]oxy-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pent-3-ynoic acid;4-cyano-3-(trifluoromethyl)benzamide has a molecular weight of 658.69 g/mol, XLogP of 7.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[tert-butyl(dimethyl)silyl]oxy-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]pent-3-ynoic acid;4-cyano-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87687860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).