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

C37H40ClF3N8O4 — CID 159538636

IUPAC4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-[4-(dimethylamino)phenyl]-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide
SMILESCN(C)c1ccc(CC(=O)C(=O)NCC(C)(C)CNC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C37H40ClF3N8O4/c1-35(2,21-43-31(52)29(50)19-23-5-15-28(16-6-23)49(3)4)20-42-30(51)24-7-13-27(14-8-24)44-32-45-33(47-34(46-32)53-22-37(39,40)41)48-36(17-18-36)25-9-11-26(38)12-10-25/h5-16H,17-22H2,1-4H3,(H,42,51)(H,43,52)(H2,44,45,46,47,48)
InChIKeyMDXJPYNBEZIHOE-UHFFFAOYSA-N
MW753.23 g/mol
LogP6.06
Rot. Bonds16

About 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-[4-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide (PubChem CID 159538636) has the molecular formula C37H40ClF3N8O4 and a molecular weight of 753.23 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-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide
PubChem CID159538636
Molecular FormulaC37H40ClF3N8O4
Molecular Weight753.23 g/mol
Exact Mass752.28
IUPAC Name4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-[4-(dimethylamino)phenyl]-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide
SMILESCN(C)c1ccc(CC(=O)C(=O)NCC(C)(C)CNC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C37H40ClF3N8O4/c1-35(2,21-43-31(52)29(50)19-23-5-15-28(16-6-23)49(3)4)20-42-30(51)24-7-13-27(14-8-24)44-32-45-33(47-34(46-32)53-22-37(39,40)41)48-36(17-18-36)25-9-11-26(38)12-10-25/h5-16H,17-22H2,1-4H3,(H,42,51)(H,43,52)(H2,44,45,46,47,48)
InChIKeyMDXJPYNBEZIHOE-UHFFFAOYSA-N
XLogP6.06
TPSA150.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.23
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide (CID 159538636) is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[[3-[4-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide is CN(C)c1ccc(CC(=O)C(=O)NCC(C)(C)CNC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)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-(dimethylamino)phenyl]-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide?
The InChIKey is MDXJPYNBEZIHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClF3N8O4/c1-35(2,21-43-31(52)29(50)19-23-5-15-28(16-6-23)49(3)4)20-42-30(51)24-7-13-27(14-8-24)44-32-45-33(47-34(46-32)53-22-37(39,40)41)48-36(17-18-36)25-9-11-26(38)12-10-25/h5-16H,17-22H2,1-4H3,(H,42,51)(H,43,52)(H2,44,45,46,47,48).
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-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide has a molecular weight of 753.23 g/mol, XLogP of 6.06, 16 rotatable bonds, 4 hydrogen bond donors, and 10 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-(dimethylamino)phenyl]-2-oxopropanoyl]amino]-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 159538636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).