[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid

C24H28F3N7O4 — CID 90333871

IUPAC[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(CNC(=O)O)CNc1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C24H28F3N7O4/c1-23(2,13-30-22(36)37)12-29-16-5-7-17(8-6-16)31-20-32-19(28-11-15-3-9-18(35)10-4-15)33-21(34-20)38-14-24(25,26)27/h3-10,29-30,35H,11-14H2,1-2H3,(H,36,37)(H2,28,31,32,33,34)
InChIKeySTPVNWSTAQJGBJ-UHFFFAOYSA-N
MW535.53 g/mol
LogP4.58
Rot. Bonds12

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

[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid (PubChem CID 90333871) has the molecular formula C24H28F3N7O4 and a molecular weight of 535.53 g/mol. Its IUPAC name is [3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid
PubChem CID90333871
Molecular FormulaC24H28F3N7O4
Molecular Weight535.53 g/mol
Exact Mass535.22
IUPAC Name[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(CNC(=O)O)CNc1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C24H28F3N7O4/c1-23(2,13-30-22(36)37)12-29-16-5-7-17(8-6-16)31-20-32-19(28-11-15-3-9-18(35)10-4-15)33-21(34-20)38-14-24(25,26)27/h3-10,29-30,35H,11-14H2,1-2H3,(H,36,37)(H2,28,31,32,33,34)
InChIKeySTPVNWSTAQJGBJ-UHFFFAOYSA-N
XLogP4.58
TPSA153.55 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 54.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid (CID 90333871) is [3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid is CC(C)(CNC(=O)O)CNc1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of [3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is STPVNWSTAQJGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O4/c1-23(2,13-30-22(36)37)12-29-16-5-7-17(8-6-16)31-20-32-19(28-11-15-3-9-18(35)10-4-15)33-21(34-20)38-14-24(25,26)27/h3-10,29-30,35H,11-14H2,1-2H3,(H,36,37)(H2,28,31,32,33,34).
What are the key properties of [3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid?
[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 535.53 g/mol, XLogP of 4.58, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 90333871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).