2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

C25H29F3N6O — CID 59600298

IUPAC2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C25H29F3N6O/c1-16-13-20(19-5-4-6-21(15-19)25(26,27)28)14-17(2)22(16)31-23-29-18(3)30-24(32-23)34-9-7-33(8-10-34)11-12-35/h4-6,13-15,35H,7-12H2,1-3H3,(H,29,30,31,32)
InChIKeyHNMRHWHHFMAMIB-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.34
Rot. Bonds6

About 2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (PubChem CID 59600298) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
PubChem CID59600298
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C25H29F3N6O/c1-16-13-20(19-5-4-6-21(15-19)25(26,27)28)14-17(2)22(16)31-23-29-18(3)30-24(32-23)34-9-7-33(8-10-34)11-12-35/h4-6,13-15,35H,7-12H2,1-3H3,(H,29,30,31,32)
InChIKeyHNMRHWHHFMAMIB-UHFFFAOYSA-N
XLogP4.34
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (CID 59600298) is 2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is Cc1nc(Nc2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C)nc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is HNMRHWHHFMAMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-16-13-20(19-5-4-6-21(15-19)25(26,27)28)14-17(2)22(16)31-23-29-18(3)30-24(32-23)34-9-7-33(8-10-34)11-12-35/h4-6,13-15,35H,7-12H2,1-3H3,(H,29,30,31,32).
What are the key properties of 2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 486.54 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 59600298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).