tert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate

C29H36F3N7O5 — CID 118594514

IUPACtert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)CNC(=O)c1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C29H36F3N7O5/c1-27(2,3)44-26(42)35-16-28(4,5)15-34-22(41)19-8-10-20(11-9-19)36-24-37-23(33-14-18-6-12-21(40)13-7-18)38-25(39-24)43-17-29(30,31)32/h6-13,40H,14-17H2,1-5H3,(H,34,41)(H,35,42)(H2,33,36,37,38,39)
InChIKeyRKOPGCFGZQQSKQ-UHFFFAOYSA-N
MW619.65 g/mol
LogP5.15
Rot. Bonds12

About tert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate

tert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate (PubChem CID 118594514) has the molecular formula C29H36F3N7O5 and a molecular weight of 619.65 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate
PubChem CID118594514
Molecular FormulaC29H36F3N7O5
Molecular Weight619.65 g/mol
Exact Mass619.27
IUPAC Nametert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)CNC(=O)c1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C29H36F3N7O5/c1-27(2,3)44-26(42)35-16-28(4,5)15-34-22(41)19-8-10-20(11-9-19)36-24-37-23(33-14-18-6-12-21(40)13-7-18)38-25(39-24)43-17-29(30,31)32/h6-13,40H,14-17H2,1-5H3,(H,34,41)(H,35,42)(H2,33,36,37,38,39)
InChIKeyRKOPGCFGZQQSKQ-UHFFFAOYSA-N
XLogP5.15
TPSA159.62 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.65
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate (CID 118594514) is tert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate is CC(C)(CNC(=O)OC(C)(C)C)CNC(=O)c1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of tert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate?
The InChIKey is RKOPGCFGZQQSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O5/c1-27(2,3)44-26(42)35-16-28(4,5)15-34-22(41)19-8-10-20(11-9-19)36-24-37-23(33-14-18-6-12-21(40)13-7-18)38-25(39-24)43-17-29(30,31)32/h6-13,40H,14-17H2,1-5H3,(H,34,41)(H,35,42)(H2,33,36,37,38,39).
What are the key properties of tert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate?
tert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate has a molecular weight of 619.65 g/mol, XLogP of 5.15, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 118594514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).