2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid

C18H19F3N8O4 — CID 123955759

IUPAC2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid
SMILESO=C(O)NCCn1cc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cn1
InChIInChI=1S/C18H19F3N8O4/c19-18(20,21)10-33-16-27-14(23-7-11-1-3-13(30)4-2-11)26-15(28-16)25-12-8-24-29(9-12)6-5-22-17(31)32/h1-4,8-9,22,30H,5-7,10H2,(H,31,32)(H2,23,25,26,27,28)
InChIKeyXIPUCARKQDKFBK-UHFFFAOYSA-N
MW468.40 g/mol
LogP2.34
Rot. Bonds10

About 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid

2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid (PubChem CID 123955759) has the molecular formula C18H19F3N8O4 and a molecular weight of 468.40 g/mol. Its IUPAC name is 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid
PubChem CID123955759
Molecular FormulaC18H19F3N8O4
Molecular Weight468.40 g/mol
Exact Mass468.15
IUPAC Name2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid
SMILESO=C(O)NCCn1cc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cn1
InChIInChI=1S/C18H19F3N8O4/c19-18(20,21)10-33-16-27-14(23-7-11-1-3-13(30)4-2-11)26-15(28-16)25-12-8-24-29(9-12)6-5-22-17(31)32/h1-4,8-9,22,30H,5-7,10H2,(H,31,32)(H2,23,25,26,27,28)
InChIKeyXIPUCARKQDKFBK-UHFFFAOYSA-N
XLogP2.34
TPSA159.34 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid?
The IUPAC name of 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid (CID 123955759) is 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid?
The canonical SMILES for 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid is O=C(O)NCCn1cc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cn1.
What is the InChIKey of 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid?
The InChIKey is XIPUCARKQDKFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N8O4/c19-18(20,21)10-33-16-27-14(23-7-11-1-3-13(30)4-2-11)26-15(28-16)25-12-8-24-29(9-12)6-5-22-17(31)32/h1-4,8-9,22,30H,5-7,10H2,(H,31,32)(H2,23,25,26,27,28).
What are the key properties of 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid?
2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid has a molecular weight of 468.40 g/mol, XLogP of 2.34, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]ethylcarbamic acid is sourced from PubChem (CID 123955759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).