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

C21H27F3N6O2 — CID 71655503

IUPAC1-[4-(2-methoxyethylamino)-6-methyl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCOCCNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C21H27F3N6O2/c1-14-27-19(25-9-12-32-2)29-20(28-14)30-10-7-15(8-11-30)18(31)26-13-16-5-3-4-6-17(16)21(22,23)24/h3-6,15H,7-13H2,1-2H3,(H,26,31)(H,25,27,28,29)
InChIKeyVCAFWROPVHDKHI-UHFFFAOYSA-N
MW452.48 g/mol
LogP2.79
Rot. Bonds8

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

1-[4-(2-methoxyethylamino)-6-methyl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 71655503) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 1-[4-(2-methoxyethylamino)-6-methyl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2-methoxyethylamino)-6-methyl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID71655503
Molecular FormulaC21H27F3N6O2
Molecular Weight452.48 g/mol
Exact Mass452.21
IUPAC Name1-[4-(2-methoxyethylamino)-6-methyl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCOCCNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C21H27F3N6O2/c1-14-27-19(25-9-12-32-2)29-20(28-14)30-10-7-15(8-11-30)18(31)26-13-16-5-3-4-6-17(16)21(22,23)24/h3-6,15H,7-13H2,1-2H3,(H,26,31)(H,25,27,28,29)
InChIKeyVCAFWROPVHDKHI-UHFFFAOYSA-N
XLogP2.79
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethylamino)-6-methyl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-(2-methoxyethylamino)-6-methyl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 71655503) is 1-[4-(2-methoxyethylamino)-6-methyl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(2-methoxyethylamino)-6-methyl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(2-methoxyethylamino)-6-methyl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is COCCNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 1-[4-(2-methoxyethylamino)-6-methyl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is VCAFWROPVHDKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O2/c1-14-27-19(25-9-12-32-2)29-20(28-14)30-10-7-15(8-11-30)18(31)26-13-16-5-3-4-6-17(16)21(22,23)24/h3-6,15H,7-13H2,1-2H3,(H,26,31)(H,25,27,28,29).
What are the key properties of 1-[4-(2-methoxyethylamino)-6-methyl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
1-[4-(2-methoxyethylamino)-6-methyl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethylamino)-6-methyl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 71655503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).