4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide

C35H34ClF4N7O4 — CID 160507856

IUPAC4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(CNC(=O)C(=O)Cc1ccc(F)cc1)CNC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C35H34ClF4N7O4/c1-33(2,19-42-29(50)27(48)17-21-3-11-25(37)12-4-21)18-41-28(49)22-5-13-26(14-6-22)43-30-44-31(46-32(45-30)51-20-35(38,39)40)47-34(15-16-34)23-7-9-24(36)10-8-23/h3-14H,15-20H2,1-2H3,(H,41,49)(H,42,50)(H2,43,44,45,46,47)
InChIKeyQSQNCKLHAMAFII-UHFFFAOYSA-N
MW728.15 g/mol
LogP6.13
Rot. Bonds15

About 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide (PubChem CID 160507856) has the molecular formula C35H34ClF4N7O4 and a molecular weight of 728.15 g/mol. Its IUPAC name is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide.

Molecular Properties

Compound Name4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide
PubChem CID160507856
Molecular FormulaC35H34ClF4N7O4
Molecular Weight728.15 g/mol
Exact Mass727.23
IUPAC Name4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(CNC(=O)C(=O)Cc1ccc(F)cc1)CNC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C35H34ClF4N7O4/c1-33(2,19-42-29(50)27(48)17-21-3-11-25(37)12-4-21)18-41-28(49)22-5-13-26(14-6-22)43-30-44-31(46-32(45-30)51-20-35(38,39)40)47-34(15-16-34)23-7-9-24(36)10-8-23/h3-14H,15-20H2,1-2H3,(H,41,49)(H,42,50)(H2,43,44,45,46,47)
InChIKeyQSQNCKLHAMAFII-UHFFFAOYSA-N
XLogP6.13
TPSA147.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.15
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide?
The IUPAC name of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide (CID 160507856) is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide.
What is the SMILES notation for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide?
The canonical SMILES for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide is CC(C)(CNC(=O)C(=O)Cc1ccc(F)cc1)CNC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide?
The InChIKey is QSQNCKLHAMAFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClF4N7O4/c1-33(2,19-42-29(50)27(48)17-21-3-11-25(37)12-4-21)18-41-28(49)22-5-13-26(14-6-22)43-30-44-31(46-32(45-30)51-20-35(38,39)40)47-34(15-16-34)23-7-9-24(36)10-8-23/h3-14H,15-20H2,1-2H3,(H,41,49)(H,42,50)(H2,43,44,45,46,47).
What are the key properties of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide?
4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide has a molecular weight of 728.15 g/mol, XLogP of 6.13, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-(4-fluorophenyl)-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 160507856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).