6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine

C18H22F4N6O3S — CID 58039501

IUPAC6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(NC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C18H22F4N6O3S/c1-3-31-17-26-15(23-11-6-8-28(9-7-11)32(2,29)30)25-16(27-17)24-12-4-5-14(19)13(10-12)18(20,21)22/h4-5,10-11H,3,6-9H2,1-2H3,(H2,23,24,25,26,27)
InChIKeySDDCAAUICBRQEJ-UHFFFAOYSA-N
MW478.47 g/mol
LogP3.01
Rot. Bonds7

About 6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine

6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 58039501) has the molecular formula C18H22F4N6O3S and a molecular weight of 478.47 g/mol. Its IUPAC name is 6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
PubChem CID58039501
Molecular FormulaC18H22F4N6O3S
Molecular Weight478.47 g/mol
Exact Mass478.14
IUPAC Name6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(NC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C18H22F4N6O3S/c1-3-31-17-26-15(23-11-6-8-28(9-7-11)32(2,29)30)25-16(27-17)24-12-4-5-14(19)13(10-12)18(20,21)22/h4-5,10-11H,3,6-9H2,1-2H3,(H2,23,24,25,26,27)
InChIKeySDDCAAUICBRQEJ-UHFFFAOYSA-N
XLogP3.01
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine (CID 58039501) is 6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine is CCOc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(NC2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is SDDCAAUICBRQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N6O3S/c1-3-31-17-26-15(23-11-6-8-28(9-7-11)32(2,29)30)25-16(27-17)24-12-4-5-14(19)13(10-12)18(20,21)22/h4-5,10-11H,3,6-9H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 478.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).