tert-butyl 1-(methoxymethyl)-4-[[5-[4-[3-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C89H114F9N12O14Si2+ — CID 159495386

About tert-butyl 1-(methoxymethyl)-4-[[5-[4-[3-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

tert-butyl 1-(methoxymethyl)-4-[[5-[4-[3-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 159495386) has the molecular formula C89H114F9N12O14Si2+ and a molecular weight of 1803.11 g/mol. Its IUPAC name is tert-butyl 1-(methoxymethyl)-4-[[5-[4-[3-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 1-(methoxymethyl)-4-[[5-[4-[3-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 159495386
• Molecular Formula: C89H114F9N12O14Si2+
• Molecular Weight: 1803.11 g/mol
• Exact Mass: 1801.80
• IUPAC Name: tert-butyl 1-(methoxymethyl)-4-[[5-[4-[3-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: COCC1(C(=O)O)CCC(Oc2ccc(-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cc3)cn2)CC1.COCC1(C(=O)OC(C)(C)C)CCC(Oc2ccc(-c3ccc(-c4nc(C(F)(F)F)[n+](COCC[Si](C)(C)C)[nH]4)cc3)cn2)CC1.COCC1(C(=O)OC(C)(C)C)CCC(Oc2ccc(-c3ccc(-c4nc(C(F)(F)F)nn4COCC[Si](C)(C)C)cc3)cn2)CC1
• InChI: InChI=1S/2C33H45F3N4O5Si.C23H23F3N4O4/c1-31(2,3)45-30(41)32(21-42-4)16-14-26(15-17-32)44-27-13-12-25(20-37-27)23-8-10-24(11-9-23)28-38-29(33(34,35)36)39-40(28)22-43-18-19-46(5,6)7;1-31(2,3)45-30(41)32(21-42-4)16-14-26(15-17-32)44-27-13-12-25(20-37-27)23-8-10-24(11-9-23)28-38-29(33(34,35)36)40(39-28)22-43-18-19-46(5,6)7;1-33-13-22(21(31)32)10-8-17(9-11-22)34-18-7-6-16(12-27-18)14-2-4-15(5-3-14)19-28-20(30-29-19)23(24,25)26/h2*8-13,20,26H,14-19,21-22H2,1-7H3;2-7,12,17H,8-11,13H2,1H3,(H,31,32)(H,28,29,30)/p+1
• InChIKey: NBIDQAJLWJYXFM-UHFFFAOYSA-O
• XLogP: 19.28
• TPSA: 307.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1803.11
LogP ≤ 5	19.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(methoxymethyl)-4-[[5-[4-[3-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of tert-butyl 1-(methoxymethyl)-4-[[5-[4-[3-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 159495386) is tert-butyl 1-(methoxymethyl)-4-[[5-[4-[3-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for tert-butyl 1-(methoxymethyl)-4-[[5-[4-[3-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for tert-butyl 1-(methoxymethyl)-4-[[5-[4-[3-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is COCC1(C(=O)O)CCC(Oc2ccc(-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cc3)cn2)CC1.COCC1(C(=O)OC(C)(C)C)CCC(Oc2ccc(-c3ccc(-c4nc(C(F)(F)F)[n+](COCC[Si](C)(C)C)[nH]4)cc3)cn2)CC1.COCC1(C(=O)OC(C)(C)C)CCC(Oc2ccc(-c3ccc(-c4nc(C(F)(F)F)nn4COCC[Si](C)(C)C)cc3)cn2)CC1.

What is the InChIKey of tert-butyl 1-(methoxymethyl)-4-[[5-[4-[3-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is NBIDQAJLWJYXFM-UHFFFAOYSA-O. The full InChI is InChI=1S/2C33H45F3N4O5Si.C23H23F3N4O4/c1-31(2,3)45-30(41)32(21-42-4)16-14-26(15-17-32)44-27-13-12-25(20-37-27)23-8-10-24(11-9-23)28-38-29(33(34,35)36)39-40(28)22-43-18-19-46(5,6)7;1-31(2,3)45-30(41)32(21-42-4)16-14-26(15-17-32)44-27-13-12-25(20-37-27)23-8-10-24(11-9-23)28-38-29(33(34,35)36)40(39-28)22-43-18-19-46(5,6)7;1-33-13-22(21(31)32)10-8-17(9-11-22)34-18-7-6-16(12-27-18)14-2-4-15(5-3-14)19-28-20(30-29-19)23(24,25)26/h2*8-13,20,26H,14-19,21-22H2,1-7H3;2-7,12,17H,8-11,13H2,1H3,(H,31,32)(H,28,29,30)/p+1.

What are the key properties of tert-butyl 1-(methoxymethyl)-4-[[5-[4-[3-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

tert-butyl 1-(methoxymethyl)-4-[[5-[4-[3-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 1803.11 g/mol, XLogP of 19.28, 31 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-(methoxymethyl)-4-[[5-[4-[3-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate;1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159495386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).