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

C19H22BrF3N6O2 — CID 25261456

IUPACN-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide
SMILESCNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1
InChIInChI=1S/C19H22BrF3N6O2/c1-11-26-17(24-2)28-18(27-11)29-7-5-12(6-8-29)16(30)25-10-13-3-4-14(20)9-15(13)31-19(21,22)23/h3-4,9,12H,5-8,10H2,1-2H3,(H,25,30)(H,24,26,27,28)
InChIKeyPVTFEAGMCGMRRS-UHFFFAOYSA-N
MW503.32 g/mol
LogP3.42
Rot. Bonds6

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

N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide (PubChem CID 25261456) has the molecular formula C19H22BrF3N6O2 and a molecular weight of 503.32 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide
PubChem CID25261456
Molecular FormulaC19H22BrF3N6O2
Molecular Weight503.32 g/mol
Exact Mass502.09
IUPAC NameN-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide
SMILESCNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1
InChIInChI=1S/C19H22BrF3N6O2/c1-11-26-17(24-2)28-18(27-11)29-7-5-12(6-8-29)16(30)25-10-13-3-4-14(20)9-15(13)31-19(21,22)23/h3-4,9,12H,5-8,10H2,1-2H3,(H,25,30)(H,24,26,27,28)
InChIKeyPVTFEAGMCGMRRS-UHFFFAOYSA-N
XLogP3.42
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.32
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide (CID 25261456) is N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide is CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1.
What is the InChIKey of N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
The InChIKey is PVTFEAGMCGMRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrF3N6O2/c1-11-26-17(24-2)28-18(27-11)29-7-5-12(6-8-29)16(30)25-10-13-3-4-14(20)9-15(13)31-19(21,22)23/h3-4,9,12H,5-8,10H2,1-2H3,(H,25,30)(H,24,26,27,28).
What are the key properties of N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide has a molecular weight of 503.32 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 25261456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).