tert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate

C24H30F3N9O5 — CID 71003439

IUPACtert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1cc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)n[nH]1
InChIInChI=1S/C24H30F3N9O5/c1-23(2,3)41-22(39)29-10-4-9-28-18(38)16-11-17(36-35-16)31-20-32-19(30-12-14-5-7-15(37)8-6-14)33-21(34-20)40-13-24(25,26)27/h5-8,11,37H,4,9-10,12-13H2,1-3H3,(H,28,38)(H,29,39)(H3,30,31,32,33,34,35,36)
InChIKeySJZGXLGEGKIJIF-UHFFFAOYSA-N
MW581.56 g/mol
LogP3.24
Rot. Bonds12

About tert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate

tert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate (PubChem CID 71003439) has the molecular formula C24H30F3N9O5 and a molecular weight of 581.56 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate
PubChem CID71003439
Molecular FormulaC24H30F3N9O5
Molecular Weight581.56 g/mol
Exact Mass581.23
IUPAC Nametert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1cc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)n[nH]1
InChIInChI=1S/C24H30F3N9O5/c1-23(2,3)41-22(39)29-10-4-9-28-18(38)16-11-17(36-35-16)31-20-32-19(30-12-14-5-7-15(37)8-6-14)33-21(34-20)40-13-24(25,26)27/h5-8,11,37H,4,9-10,12-13H2,1-3H3,(H,28,38)(H,29,39)(H3,30,31,32,33,34,35,36)
InChIKeySJZGXLGEGKIJIF-UHFFFAOYSA-N
XLogP3.24
TPSA188.30 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 53.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate (CID 71003439) is tert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)c1cc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)n[nH]1.
What is the InChIKey of tert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate?
The InChIKey is SJZGXLGEGKIJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N9O5/c1-23(2,3)41-22(39)29-10-4-9-28-18(38)16-11-17(36-35-16)31-20-32-19(30-12-14-5-7-15(37)8-6-14)33-21(34-20)40-13-24(25,26)27/h5-8,11,37H,4,9-10,12-13H2,1-3H3,(H,28,38)(H,29,39)(H3,30,31,32,33,34,35,36).
What are the key properties of tert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate?
tert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate has a molecular weight of 581.56 g/mol, XLogP of 3.24, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 71003439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).