3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide

C40H40ClF6N5O2Si — CID 175748086

About 3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide

3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide (PubChem CID 175748086) has the molecular formula C40H40ClF6N5O2Si and a molecular weight of 800.32 g/mol. Its IUPAC name is 3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide
• PubChem CID: 175748086
• Molecular Formula: C40H40ClF6N5O2Si
• Molecular Weight: 800.32 g/mol
• Exact Mass: 799.25
• IUPAC Name: 3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide
• SMILES: CN(C(=O)C1CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(C(F)(F)F)C1)[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F
• InChI: InChI=1S/C40H40ClF6N5O2Si/c1-37(2,3)55(29-12-7-5-8-13-29,30-14-9-6-10-15-30)54-38(40(45,46)47)23-27(24-38)36(53)50(4)35(39(42,43)44)26-17-19-28(20-18-26)51-21-11-16-31-32(51)25-48-34-22-33(41)49-52(31)34/h5-10,12-15,17-20,22,25,27,35H,11,16,21,23-24H2,1-4H3/t27?,35-,38?/m0/s1
• InChIKey: JYLXPOGRMMSIJY-UDROVWERSA-N
• XLogP: 8.82
• TPSA: 62.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.32
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide?

The IUPAC name of 3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide (CID 175748086) is 3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide.

What is the SMILES notation for 3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide?

The canonical SMILES for 3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide is CN(C(=O)C1CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(C(F)(F)F)C1)[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F.

What is the InChIKey of 3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide?

The InChIKey is JYLXPOGRMMSIJY-UDROVWERSA-N. The full InChI is InChI=1S/C40H40ClF6N5O2Si/c1-37(2,3)55(29-12-7-5-8-13-29,30-14-9-6-10-15-30)54-38(40(45,46)47)23-27(24-38)36(53)50(4)35(39(42,43)44)26-17-19-28(20-18-26)51-21-11-16-31-32(51)25-48-34-22-33(41)49-52(31)34/h5-10,12-15,17-20,22,25,27,35H,11,16,21,23-24H2,1-4H3/t27?,35-,38?/m0/s1.

What are the key properties of 3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide?

3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide has a molecular weight of 800.32 g/mol, XLogP of 8.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 175748086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).