4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide

C46H60N4O4Si — CID 142430706

About 4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide

4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 142430706) has the molecular formula C46H60N4O4Si and a molecular weight of 761.10 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 142430706
• Molecular Formula: C46H60N4O4Si
• Molecular Weight: 761.10 g/mol
• Exact Mass: 760.44
• IUPAC Name: 4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(Cn2cnc(C#Cc3cccc(N(CC4CCC(c5ccc(OC)c(C)c5)CC4)C(=O)C4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3)n2)cc1
• InChI: InChI=1S/C46H60N4O4Si/c1-33-28-39(21-26-43(33)53-6)37-17-12-36(13-18-37)31-50(45(51)38-19-24-42(25-20-38)54-55(7,8)46(2,3)4)40-11-9-10-34(29-40)16-27-44-47-32-49(48-44)30-35-14-22-41(52-5)23-15-35/h9-11,14-15,21-23,26,28-29,32,36-38,42H,12-13,17-20,24-25,30-31H2,1-8H3
• InChIKey: OCGFQYAFTBOEDM-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.10
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide (CID 142430706) is 4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide is COc1ccc(Cn2cnc(C#Cc3cccc(N(CC4CCC(c5ccc(OC)c(C)c5)CC4)C(=O)C4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3)n2)cc1.

What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide?

The InChIKey is OCGFQYAFTBOEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N4O4Si/c1-33-28-39(21-26-43(33)53-6)37-17-12-36(13-18-37)31-50(45(51)38-19-24-42(25-20-38)54-55(7,8)46(2,3)4)40-11-9-10-34(29-40)16-27-44-47-32-49(48-44)30-35-14-22-41(52-5)23-15-35/h9-11,14-15,21-23,26,28-29,32,36-38,42H,12-13,17-20,24-25,30-31H2,1-8H3.

What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide?

4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 761.10 g/mol, XLogP of 9.94, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142430706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).