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

C22H29F3N8O — CID 25261616

IUPAC1-[4-(methylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCNc1nc(N2CCNCC2)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C22H29F3N8O/c1-26-19-29-20(31-21(30-19)33-12-8-27-9-13-33)32-10-6-15(7-11-32)18(34)28-14-16-4-2-3-5-17(16)22(23,24)25/h2-5,15,27H,6-14H2,1H3,(H,28,34)(H,26,29,30,31)
InChIKeyYEUOASSIJXJJAW-UHFFFAOYSA-N
MW478.52 g/mol
LogP1.87
Rot. Bonds6

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

1-[4-(methylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 25261616) has the molecular formula C22H29F3N8O and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-[4-(methylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(methylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID25261616
Molecular FormulaC22H29F3N8O
Molecular Weight478.52 g/mol
Exact Mass478.24
IUPAC Name1-[4-(methylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCNc1nc(N2CCNCC2)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C22H29F3N8O/c1-26-19-29-20(31-21(30-19)33-12-8-27-9-13-33)32-10-6-15(7-11-32)18(34)28-14-16-4-2-3-5-17(16)22(23,24)25/h2-5,15,27H,6-14H2,1H3,(H,28,34)(H,26,29,30,31)
InChIKeyYEUOASSIJXJJAW-UHFFFAOYSA-N
XLogP1.87
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-(methylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 25261616) is 1-[4-(methylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(methylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(methylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is CNc1nc(N2CCNCC2)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 1-[4-(methylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is YEUOASSIJXJJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N8O/c1-26-19-29-20(31-21(30-19)33-12-8-27-9-13-33)32-10-6-15(7-11-32)18(34)28-14-16-4-2-3-5-17(16)22(23,24)25/h2-5,15,27H,6-14H2,1H3,(H,28,34)(H,26,29,30,31).
What are the key properties of 1-[4-(methylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
1-[4-(methylamino)-6-piperazin-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 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 25261616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).