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

C24H27F3N6O2 — CID 58309960

IUPAC2-[4-[4-methyl-6-[4-[3-methyl-5-(trifluoromethyl)phenoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1cc(Oc2ccc(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H27F3N6O2/c1-16-13-18(24(25,26)27)15-21(14-16)35-20-5-3-19(4-6-20)30-22-28-17(2)29-23(31-22)33-9-7-32(8-10-33)11-12-34/h3-6,13-15,34H,7-12H2,1-2H3,(H,28,29,30,31)
InChIKeyQIULWEQVTZPNIK-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.16
Rot. Bonds7

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

2-[4-[4-methyl-6-[4-[3-methyl-5-(trifluoromethyl)phenoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (PubChem CID 58309960) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-[4-[4-methyl-6-[4-[3-methyl-5-(trifluoromethyl)phenoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-methyl-6-[4-[3-methyl-5-(trifluoromethyl)phenoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
PubChem CID58309960
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name2-[4-[4-methyl-6-[4-[3-methyl-5-(trifluoromethyl)phenoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1cc(Oc2ccc(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H27F3N6O2/c1-16-13-18(24(25,26)27)15-21(14-16)35-20-5-3-19(4-6-20)30-22-28-17(2)29-23(31-22)33-9-7-32(8-10-33)11-12-34/h3-6,13-15,34H,7-12H2,1-2H3,(H,28,29,30,31)
InChIKeyQIULWEQVTZPNIK-UHFFFAOYSA-N
XLogP4.16
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-6-[4-[3-methyl-5-(trifluoromethyl)phenoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-methyl-6-[4-[3-methyl-5-(trifluoromethyl)phenoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (CID 58309960) is 2-[4-[4-methyl-6-[4-[3-methyl-5-(trifluoromethyl)phenoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-methyl-6-[4-[3-methyl-5-(trifluoromethyl)phenoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-methyl-6-[4-[3-methyl-5-(trifluoromethyl)phenoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is Cc1cc(Oc2ccc(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[4-methyl-6-[4-[3-methyl-5-(trifluoromethyl)phenoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is QIULWEQVTZPNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-16-13-18(24(25,26)27)15-21(14-16)35-20-5-3-19(4-6-20)30-22-28-17(2)29-23(31-22)33-9-7-32(8-10-33)11-12-34/h3-6,13-15,34H,7-12H2,1-2H3,(H,28,29,30,31).
What are the key properties of 2-[4-[4-methyl-6-[4-[3-methyl-5-(trifluoromethyl)phenoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-methyl-6-[4-[3-methyl-5-(trifluoromethyl)phenoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 488.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-6-[4-[3-methyl-5-(trifluoromethyl)phenoxy]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 58309960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).