6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine

C25H23F9N6O — CID 58039952

IUPAC6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)COc1nc(Nc2cccc(C(F)(F)F)c2)nc(NC2CCN(Cc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C25H23F9N6O/c26-23(27,28)14-41-22-38-20(37-21(39-22)36-18-6-3-5-16(12-18)24(29,30)31)35-17-8-10-40(11-9-17)13-15-4-1-2-7-19(15)25(32,33)34/h1-7,12,17H,8-11,13-14H2,(H2,35,36,37,38,39)
InChIKeyMDBMEWODECZEER-UHFFFAOYSA-N
MW594.48 g/mol
LogP6.67
Rot. Bonds8

About 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine

6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 58039952) has the molecular formula C25H23F9N6O and a molecular weight of 594.48 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine
PubChem CID58039952
Molecular FormulaC25H23F9N6O
Molecular Weight594.48 g/mol
Exact Mass594.18
IUPAC Name6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)COc1nc(Nc2cccc(C(F)(F)F)c2)nc(NC2CCN(Cc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C25H23F9N6O/c26-23(27,28)14-41-22-38-20(37-21(39-22)36-18-6-3-5-16(12-18)24(29,30)31)35-17-8-10-40(11-9-17)13-15-4-1-2-7-19(15)25(32,33)34/h1-7,12,17H,8-11,13-14H2,(H2,35,36,37,38,39)
InChIKeyMDBMEWODECZEER-UHFFFAOYSA-N
XLogP6.67
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.48
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine (CID 58039952) is 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine is FC(F)(F)COc1nc(Nc2cccc(C(F)(F)F)c2)nc(NC2CCN(Cc3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is MDBMEWODECZEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F9N6O/c26-23(27,28)14-41-22-38-20(37-21(39-22)36-18-6-3-5-16(12-18)24(29,30)31)35-17-8-10-40(11-9-17)13-15-4-1-2-7-19(15)25(32,33)34/h1-7,12,17H,8-11,13-14H2,(H2,35,36,37,38,39).
What are the key properties of 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine?
6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 594.48 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).