N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

C25H33Cl2F3N8O3 — CID 67331939

IUPACN-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNc1nc(NC2CCCC(C(=O)NCc3ccc(Cl)cc3Cl)C2)nc(N2CCN(C)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32Cl2N8O.C2HF3O2/c1-26-21-29-22(31-23(30-21)33-10-8-32(2)9-11-33)28-18-5-3-4-15(12-18)20(34)27-14-16-6-7-17(24)13-19(16)25;3-2(4,5)1(6)7/h6-7,13,15,18H,3-5,8-12,14H2,1-2H3,(H,27,34)(H2,26,28,29,30,31);(H,6,7)
InChIKeyUBJBMZOCTLJXLR-UHFFFAOYSA-N
MW621.49 g/mol
LogP3.89
Rot. Bonds7

About N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67331939) has the molecular formula C25H33Cl2F3N8O3 and a molecular weight of 621.49 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67331939
Molecular FormulaC25H33Cl2F3N8O3
Molecular Weight621.49 g/mol
Exact Mass620.20
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNc1nc(NC2CCCC(C(=O)NCc3ccc(Cl)cc3Cl)C2)nc(N2CCN(C)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32Cl2N8O.C2HF3O2/c1-26-21-29-22(31-23(30-21)33-10-8-32(2)9-11-33)28-18-5-3-4-15(12-18)20(34)27-14-16-6-7-17(24)13-19(16)25;3-2(4,5)1(6)7/h6-7,13,15,18H,3-5,8-12,14H2,1-2H3,(H,27,34)(H2,26,28,29,30,31);(H,6,7)
InChIKeyUBJBMZOCTLJXLR-UHFFFAOYSA-N
XLogP3.89
TPSA135.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.49
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 67331939) is N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is CNc1nc(NC2CCCC(C(=O)NCc3ccc(Cl)cc3Cl)C2)nc(N2CCN(C)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UBJBMZOCTLJXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32Cl2N8O.C2HF3O2/c1-26-21-29-22(31-23(30-21)33-10-8-32(2)9-11-33)28-18-5-3-4-15(12-18)20(34)27-14-16-6-7-17(24)13-19(16)25;3-2(4,5)1(6)7/h6-7,13,15,18H,3-5,8-12,14H2,1-2H3,(H,27,34)(H2,26,28,29,30,31);(H,6,7).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 621.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67331939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).