N-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide

C26H30F3N7O4 — CID 144682210

IUPACN-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
SMILESCC(=O)NCC(C)(C)CNC(=O)c1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C26H30F3N7O4/c1-16(37)31-13-25(2,3)14-32-21(39)18-6-8-19(9-7-18)33-23-34-22(30-12-17-4-10-20(38)11-5-17)35-24(36-23)40-15-26(27,28)29/h4-11,38H,12-15H2,1-3H3,(H,31,37)(H,32,39)(H2,30,33,34,35,36)
InChIKeyWEMNNWCAKDNIQQ-UHFFFAOYSA-N
MW561.57 g/mol
LogP3.77
Rot. Bonds12

About N-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide

N-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 144682210) has the molecular formula C26H30F3N7O4 and a molecular weight of 561.57 g/mol. Its IUPAC name is N-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID144682210
Molecular FormulaC26H30F3N7O4
Molecular Weight561.57 g/mol
Exact Mass561.23
IUPAC NameN-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
SMILESCC(=O)NCC(C)(C)CNC(=O)c1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C26H30F3N7O4/c1-16(37)31-13-25(2,3)14-32-21(39)18-6-8-19(9-7-18)33-23-34-22(30-12-17-4-10-20(38)11-5-17)35-24(36-23)40-15-26(27,28)29/h4-11,38H,12-15H2,1-3H3,(H,31,37)(H,32,39)(H2,30,33,34,35,36)
InChIKeyWEMNNWCAKDNIQQ-UHFFFAOYSA-N
XLogP3.77
TPSA150.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide (CID 144682210) is N-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide is CC(=O)NCC(C)(C)CNC(=O)c1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of N-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is WEMNNWCAKDNIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O4/c1-16(37)31-13-25(2,3)14-32-21(39)18-6-8-19(9-7-18)33-23-34-22(30-12-17-4-10-20(38)11-5-17)35-24(36-23)40-15-26(27,28)29/h4-11,38H,12-15H2,1-3H3,(H,31,37)(H,32,39)(H2,30,33,34,35,36).
What are the key properties of N-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?
N-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 561.57 g/mol, XLogP of 3.77, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-2,2-dimethylpropyl)-4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 144682210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).