4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

C19H21F3N6O4 — CID 46681284

IUPAC4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESNc1nc(COC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C19H21F3N6O4/c20-19(21,22)11-32-18(30)28-8-6-12(7-9-28)15(29)31-10-14-25-16(23)27-17(26-14)24-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H3,23,24,25,26,27)
InChIKeyVZFMJACGAUYDJU-UHFFFAOYSA-N
MW454.41 g/mol
LogP2.65
Rot. Bonds6

About 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate (PubChem CID 46681284) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 g/mol. Its IUPAC name is 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
PubChem CID46681284
Molecular FormulaC19H21F3N6O4
Molecular Weight454.41 g/mol
Exact Mass454.16
IUPAC Name4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESNc1nc(COC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C19H21F3N6O4/c20-19(21,22)11-32-18(30)28-8-6-12(7-9-28)15(29)31-10-14-25-16(23)27-17(26-14)24-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H3,23,24,25,26,27)
InChIKeyVZFMJACGAUYDJU-UHFFFAOYSA-N
XLogP2.65
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate (CID 46681284) is 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is Nc1nc(COC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)nc(Nc2ccccc2)n1.
What is the InChIKey of 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The InChIKey is VZFMJACGAUYDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O4/c20-19(21,22)11-32-18(30)28-8-6-12(7-9-28)15(29)31-10-14-25-16(23)27-17(26-14)24-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H3,23,24,25,26,27).
What are the key properties of 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate has a molecular weight of 454.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 46681284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).