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

C25H27F3N7O5- — CID 154079250

IUPACN-[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)[O-])CNC(=O)c1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C25H28F3N7O5/c1-24(2,13-31-23(38)39)12-30-19(37)16-5-7-17(8-6-16)32-21-33-20(29-11-15-3-9-18(36)10-4-15)34-22(35-21)40-14-25(26,27)28/h3-10,31,36H,11-14H2,1-2H3,(H,30,37)(H,38,39)(H2,29,32,33,34,35)/p-1
InChIKeyMIWYUOYMJQJCOM-UHFFFAOYSA-M
MW562.53 g/mol
LogP2.56
Rot. Bonds12

About 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

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 154079250) has the molecular formula C25H27F3N7O5- and a molecular weight of 562.53 g/mol. Its IUPAC name is 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 NameN-[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 CID154079250
Molecular FormulaC25H27F3N7O5-
Molecular Weight562.53 g/mol
Exact Mass562.20
IUPAC NameN-[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)[O-])CNC(=O)c1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C25H28F3N7O5/c1-24(2,13-31-23(38)39)12-30-19(37)16-5-7-17(8-6-16)32-21-33-20(29-11-15-3-9-18(36)10-4-15)34-22(35-21)40-14-25(26,27)28/h3-10,31,36H,11-14H2,1-2H3,(H,30,37)(H,38,39)(H2,29,32,33,34,35)/p-1
InChIKeyMIWYUOYMJQJCOM-UHFFFAOYSA-M
XLogP2.56
TPSA173.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.53
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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 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 154079250) is 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 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 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)[O-])CNC(=O)c1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 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 MIWYUOYMJQJCOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28F3N7O5/c1-24(2,13-31-23(38)39)12-30-19(37)16-5-7-17(8-6-16)32-21-33-20(29-11-15-3-9-18(36)10-4-15)34-22(35-21)40-14-25(26,27)28/h3-10,31,36H,11-14H2,1-2H3,(H,30,37)(H,38,39)(H2,29,32,33,34,35)/p-1.
What are the key properties of 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?
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 562.53 g/mol, XLogP of 2.56, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 154079250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).