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

C35H41ClF3N7O4 — CID 158184337

IUPAC4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3-cyclohexyl-2-oxopropanoyl)amino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(CNC(=O)C(=O)CC1CCCCC1)CNC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C35H41ClF3N7O4/c1-33(2,20-41-29(49)27(47)18-22-6-4-3-5-7-22)19-40-28(48)23-8-14-26(15-9-23)42-30-43-31(45-32(44-30)50-21-35(37,38)39)46-34(16-17-34)24-10-12-25(36)13-11-24/h8-15,22H,3-7,16-21H2,1-2H3,(H,40,48)(H,41,49)(H2,42,43,44,45,46)
InChIKeyFYYTVQBVDLUAKF-UHFFFAOYSA-N
MW716.21 g/mol
LogP6.72
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-cyclohexyl-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-cyclohexyl-2-oxopropanoyl)amino]-2,2-dimethylpropyl]benzamide (PubChem CID 158184337) has the molecular formula C35H41ClF3N7O4 and a molecular weight of 716.21 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-cyclohexyl-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-cyclohexyl-2-oxopropanoyl)amino]-2,2-dimethylpropyl]benzamide
PubChem CID158184337
Molecular FormulaC35H41ClF3N7O4
Molecular Weight716.21 g/mol
Exact Mass715.29
IUPAC Name4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3-cyclohexyl-2-oxopropanoyl)amino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(CNC(=O)C(=O)CC1CCCCC1)CNC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C35H41ClF3N7O4/c1-33(2,20-41-29(49)27(47)18-22-6-4-3-5-7-22)19-40-28(48)23-8-14-26(15-9-23)42-30-43-31(45-32(44-30)50-21-35(37,38)39)46-34(16-17-34)24-10-12-25(36)13-11-24/h8-15,22H,3-7,16-21H2,1-2H3,(H,40,48)(H,41,49)(H2,42,43,44,45,46)
InChIKeyFYYTVQBVDLUAKF-UHFFFAOYSA-N
XLogP6.72
TPSA147.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.21
LogP ≤ 56.72
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-cyclohexyl-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-cyclohexyl-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-cyclohexyl-2-oxopropanoyl)amino]-2,2-dimethylpropyl]benzamide (CID 158184337) is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[3-[(3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-2-oxopropanoyl)amino]-2,2-dimethylpropyl]benzamide is CC(C)(CNC(=O)C(=O)CC1CCCCC1)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-cyclohexyl-2-oxopropanoyl)amino]-2,2-dimethylpropyl]benzamide?
The InChIKey is FYYTVQBVDLUAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClF3N7O4/c1-33(2,20-41-29(49)27(47)18-22-6-4-3-5-7-22)19-40-28(48)23-8-14-26(15-9-23)42-30-43-31(45-32(44-30)50-21-35(37,38)39)46-34(16-17-34)24-10-12-25(36)13-11-24/h8-15,22H,3-7,16-21H2,1-2H3,(H,40,48)(H,41,49)(H2,42,43,44,45,46).
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-cyclohexyl-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-cyclohexyl-2-oxopropanoyl)amino]-2,2-dimethylpropyl]benzamide has a molecular weight of 716.21 g/mol, XLogP of 6.72, 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-cyclohexyl-2-oxopropanoyl)amino]-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 158184337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).