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

C33H45F3N4O5Si — CID 123533861

IUPACtert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOCC1(C(=O)OC(C)(C)C)CCC(Oc2ccc(-c3ccc(-c4nc(C(F)(F)F)n(COCC[Si](C)(C)C)n4)cc3)cn2)CC1
InChIInChI=1S/C33H45F3N4O5Si/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)40(39-28)22-43-18-19-46(5,6)7/h8-13,20,26H,14-19,21-22H2,1-7H3
InChIKeyVNHNHIREYIWJKZ-UHFFFAOYSA-N
MW662.83 g/mol
LogP7.63
Rot. Bonds12

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

tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 123533861) has the molecular formula C33H45F3N4O5Si and a molecular weight of 662.83 g/mol. Its IUPAC name is tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID123533861
Molecular FormulaC33H45F3N4O5Si
Molecular Weight662.83 g/mol
Exact Mass662.31
IUPAC Nametert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOCC1(C(=O)OC(C)(C)C)CCC(Oc2ccc(-c3ccc(-c4nc(C(F)(F)F)n(COCC[Si](C)(C)C)n4)cc3)cn2)CC1
InChIInChI=1S/C33H45F3N4O5Si/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)40(39-28)22-43-18-19-46(5,6)7/h8-13,20,26H,14-19,21-22H2,1-7H3
InChIKeyVNHNHIREYIWJKZ-UHFFFAOYSA-N
XLogP7.63
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 123533861) is tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is COCC1(C(=O)OC(C)(C)C)CCC(Oc2ccc(-c3ccc(-c4nc(C(F)(F)F)n(COCC[Si](C)(C)C)n4)cc3)cn2)CC1.
What is the InChIKey of tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is VNHNHIREYIWJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F3N4O5Si/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)40(39-28)22-43-18-19-46(5,6)7/h8-13,20,26H,14-19,21-22H2,1-7H3.
What are the key properties of tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 662.83 g/mol, XLogP of 7.63, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 123533861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).