tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate

C40H59F3N10O5 — CID 118965415

IUPACtert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(NC3CCN(C(=O)C(F)(F)F)CC3)c3ccccc3n2)nn1
InChIInChI=1S/C40H59F3N10O5/c1-38(2,3)57-36(55)51(21-13-23-53(30-14-8-7-9-15-30)37(56)58-39(4,5)6)20-12-22-52-27-29(48-49-52)26-44-35-46-32-17-11-10-16-31(32)33(47-35)45-28-18-24-50(25-19-28)34(54)40(41,42)43/h10-11,16-17,27-28,30H,7-9,12-15,18-26H2,1-6H3,(H2,44,45,46,47)
InChIKeyJQJPVRRKUOZQNT-UHFFFAOYSA-N
MW816.97 g/mol
LogP7.39
Rot. Bonds14

About tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate

tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate (PubChem CID 118965415) has the molecular formula C40H59F3N10O5 and a molecular weight of 816.97 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate
PubChem CID118965415
Molecular FormulaC40H59F3N10O5
Molecular Weight816.97 g/mol
Exact Mass816.46
IUPAC Nametert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(NC3CCN(C(=O)C(F)(F)F)CC3)c3ccccc3n2)nn1
InChIInChI=1S/C40H59F3N10O5/c1-38(2,3)57-36(55)51(21-13-23-53(30-14-8-7-9-15-30)37(56)58-39(4,5)6)20-12-22-52-27-29(48-49-52)26-44-35-46-32-17-11-10-16-31(32)33(47-35)45-28-18-24-50(25-19-28)34(54)40(41,42)43/h10-11,16-17,27-28,30H,7-9,12-15,18-26H2,1-6H3,(H2,44,45,46,47)
InChIKeyJQJPVRRKUOZQNT-UHFFFAOYSA-N
XLogP7.39
TPSA159.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.97
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate (CID 118965415) is tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate is CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(NC3CCN(C(=O)C(F)(F)F)CC3)c3ccccc3n2)nn1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate?
The InChIKey is JQJPVRRKUOZQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59F3N10O5/c1-38(2,3)57-36(55)51(21-13-23-53(30-14-8-7-9-15-30)37(56)58-39(4,5)6)20-12-22-52-27-29(48-49-52)26-44-35-46-32-17-11-10-16-31(32)33(47-35)45-28-18-24-50(25-19-28)34(54)40(41,42)43/h10-11,16-17,27-28,30H,7-9,12-15,18-26H2,1-6H3,(H2,44,45,46,47).
What are the key properties of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate?
tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate has a molecular weight of 816.97 g/mol, XLogP of 7.39, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate is sourced from PubChem (CID 118965415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).