tert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate

C65H59F3N8O2 — CID 126675836

IUPACtert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(Cn3ncc(Cc4cc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)nc5c4nnn5C(c4ccccc4)(c4ccccc4)c4ccccc4)c3C(F)(F)F)c2)CC1
InChIInChI=1S/C65H59F3N8O2/c1-62(2,3)78-61(77)74-39-37-47(38-40-74)48-24-22-23-46(41-48)45-75-59(65(66,67)68)50(44-69-75)42-49-43-57(71-63(51-25-10-4-11-26-51,52-27-12-5-13-28-52)53-29-14-6-15-30-53)70-60-58(49)72-73-76(60)64(54-31-16-7-17-32-54,55-33-18-8-19-34-55)56-35-20-9-21-36-56/h4-36,41,43-44,47H,37-40,42,45H2,1-3H3,(H,70,71)
InChIKeyWLQSFPVHDSJMDS-UHFFFAOYSA-N
MW1041.24 g/mol
LogP14.04
Rot. Bonds14

About tert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate (PubChem CID 126675836) has the molecular formula C65H59F3N8O2 and a molecular weight of 1041.24 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate
PubChem CID126675836
Molecular FormulaC65H59F3N8O2
Molecular Weight1041.24 g/mol
Exact Mass1040.47
IUPAC Nametert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(Cn3ncc(Cc4cc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)nc5c4nnn5C(c4ccccc4)(c4ccccc4)c4ccccc4)c3C(F)(F)F)c2)CC1
InChIInChI=1S/C65H59F3N8O2/c1-62(2,3)78-61(77)74-39-37-47(38-40-74)48-24-22-23-46(41-48)45-75-59(65(66,67)68)50(44-69-75)42-49-43-57(71-63(51-25-10-4-11-26-51,52-27-12-5-13-28-52)53-29-14-6-15-30-53)70-60-58(49)72-73-76(60)64(54-31-16-7-17-32-54,55-33-18-8-19-34-55)56-35-20-9-21-36-56/h4-36,41,43-44,47H,37-40,42,45H2,1-3H3,(H,70,71)
InChIKeyWLQSFPVHDSJMDS-UHFFFAOYSA-N
XLogP14.04
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.24
LogP ≤ 514.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate (CID 126675836) is tert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(Cn3ncc(Cc4cc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)nc5c4nnn5C(c4ccccc4)(c4ccccc4)c4ccccc4)c3C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate?
The InChIKey is WLQSFPVHDSJMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H59F3N8O2/c1-62(2,3)78-61(77)74-39-37-47(38-40-74)48-24-22-23-46(41-48)45-75-59(65(66,67)68)50(44-69-75)42-49-43-57(71-63(51-25-10-4-11-26-51,52-27-12-5-13-28-52)53-29-14-6-15-30-53)70-60-58(49)72-73-76(60)64(54-31-16-7-17-32-54,55-33-18-8-19-34-55)56-35-20-9-21-36-56/h4-36,41,43-44,47H,37-40,42,45H2,1-3H3,(H,70,71).
What are the key properties of tert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate has a molecular weight of 1041.24 g/mol, XLogP of 14.04, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[5-(trifluoromethyl)-4-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methyl]pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 126675836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).