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

C22H23F3N6O — CID 1205238

IUPAC4-N-(4-methoxyphenyl)-6-piperidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C22H23F3N6O/c1-32-18-10-8-16(9-11-18)26-19-28-20(30-21(29-19)31-12-3-2-4-13-31)27-17-7-5-6-15(14-17)22(23,24)25/h5-11,14H,2-4,12-13H2,1H3,(H2,26,27,28,29,30)
InChIKeyOFAOSDOSGWXHHF-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.38
Rot. Bonds6

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

4-N-(4-methoxyphenyl)-6-piperidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 1205238) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 4-N-(4-methoxyphenyl)-6-piperidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-methoxyphenyl)-6-piperidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID1205238
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name4-N-(4-methoxyphenyl)-6-piperidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C22H23F3N6O/c1-32-18-10-8-16(9-11-18)26-19-28-20(30-21(29-19)31-12-3-2-4-13-31)27-17-7-5-6-15(14-17)22(23,24)25/h5-11,14H,2-4,12-13H2,1H3,(H2,26,27,28,29,30)
InChIKeyOFAOSDOSGWXHHF-UHFFFAOYSA-N
XLogP5.38
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methoxyphenyl)-6-piperidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(4-methoxyphenyl)-6-piperidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 1205238) is 4-N-(4-methoxyphenyl)-6-piperidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(4-methoxyphenyl)-6-piperidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(4-methoxyphenyl)-6-piperidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of 4-N-(4-methoxyphenyl)-6-piperidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is OFAOSDOSGWXHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-32-18-10-8-16(9-11-18)26-19-28-20(30-21(29-19)31-12-3-2-4-13-31)27-17-7-5-6-15(14-17)22(23,24)25/h5-11,14H,2-4,12-13H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 4-N-(4-methoxyphenyl)-6-piperidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
4-N-(4-methoxyphenyl)-6-piperidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 444.46 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methoxyphenyl)-6-piperidin-1-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1205238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).