1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C22H29F3N8O — CID 59447703

IUPAC1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCN1CCN(c2nc(N)nc(N3CCC(C(=O)NCc4ccccc4C(F)(F)F)CC3)n2)CC1
InChIInChI=1S/C22H29F3N8O/c1-31-10-12-33(13-11-31)21-29-19(26)28-20(30-21)32-8-6-15(7-9-32)18(34)27-14-16-4-2-3-5-17(16)22(23,24)25/h2-5,15H,6-14H2,1H3,(H,27,34)(H2,26,28,29,30)
InChIKeyKERHCUOJIGXADF-UHFFFAOYSA-N
MW478.52 g/mol
LogP1.76
Rot. Bonds5

About 1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 59447703) has the molecular formula C22H29F3N8O and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID59447703
Molecular FormulaC22H29F3N8O
Molecular Weight478.52 g/mol
Exact Mass478.24
IUPAC Name1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCN1CCN(c2nc(N)nc(N3CCC(C(=O)NCc4ccccc4C(F)(F)F)CC3)n2)CC1
InChIInChI=1S/C22H29F3N8O/c1-31-10-12-33(13-11-31)21-29-19(26)28-20(30-21)32-8-6-15(7-9-32)18(34)27-14-16-4-2-3-5-17(16)22(23,24)25/h2-5,15H,6-14H2,1H3,(H,27,34)(H2,26,28,29,30)
InChIKeyKERHCUOJIGXADF-UHFFFAOYSA-N
XLogP1.76
TPSA103.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 59447703) is 1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is CN1CCN(c2nc(N)nc(N3CCC(C(=O)NCc4ccccc4C(F)(F)F)CC3)n2)CC1.
What is the InChIKey of 1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is KERHCUOJIGXADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N8O/c1-31-10-12-33(13-11-31)21-29-19(26)28-20(30-21)32-8-6-15(7-9-32)18(34)27-14-16-4-2-3-5-17(16)22(23,24)25/h2-5,15H,6-14H2,1H3,(H,27,34)(H2,26,28,29,30).
What are the key properties of 1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 59447703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).