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

C24H24F6N6O2 — CID 59600378

IUPAC2-[4-[4-[4-[3,5-bis(trifluoromethyl)phenoxy]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C24H24F6N6O2/c1-15-31-21(34-22(32-15)36-8-6-35(7-9-36)10-11-37)33-18-2-4-19(5-3-18)38-20-13-16(23(25,26)27)12-17(14-20)24(28,29)30/h2-5,12-14,37H,6-11H2,1H3,(H,31,32,33,34)
InChIKeyUXOHWNFWXMELSU-UHFFFAOYSA-N
MW542.48 g/mol
LogP4.87
Rot. Bonds7

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

2-[4-[4-[4-[3,5-bis(trifluoromethyl)phenoxy]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (PubChem CID 59600378) has the molecular formula C24H24F6N6O2 and a molecular weight of 542.48 g/mol. Its IUPAC name is 2-[4-[4-[4-[3,5-bis(trifluoromethyl)phenoxy]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[4-[3,5-bis(trifluoromethyl)phenoxy]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
PubChem CID59600378
Molecular FormulaC24H24F6N6O2
Molecular Weight542.48 g/mol
Exact Mass542.19
IUPAC Name2-[4-[4-[4-[3,5-bis(trifluoromethyl)phenoxy]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C24H24F6N6O2/c1-15-31-21(34-22(32-15)36-8-6-35(7-9-36)10-11-37)33-18-2-4-19(5-3-18)38-20-13-16(23(25,26)27)12-17(14-20)24(28,29)30/h2-5,12-14,37H,6-11H2,1H3,(H,31,32,33,34)
InChIKeyUXOHWNFWXMELSU-UHFFFAOYSA-N
XLogP4.87
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 1382129
CID 1382129
CID 665945
CID 665945
CID 667344
CID 667344
CID 1090229
CID 1090229
CID 1971778
CID 1971778
CID 3163547
CID 3163547
CID 1076242
CID 1076242
CID 1397715
CID 1397715
CID 57392518
CID 57392518
CID 164625224
CID 164625224
CID 42065581
CID 42065581
CID 44428372
CID 44428372

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[3,5-bis(trifluoromethyl)phenoxy]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[4-[3,5-bis(trifluoromethyl)phenoxy]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (CID 59600378) is 2-[4-[4-[4-[3,5-bis(trifluoromethyl)phenoxy]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[4-[3,5-bis(trifluoromethyl)phenoxy]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[4-[3,5-bis(trifluoromethyl)phenoxy]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is Cc1nc(Nc2ccc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)nc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[4-[4-[4-[3,5-bis(trifluoromethyl)phenoxy]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is UXOHWNFWXMELSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N6O2/c1-15-31-21(34-22(32-15)36-8-6-35(7-9-36)10-11-37)33-18-2-4-19(5-3-18)38-20-13-16(23(25,26)27)12-17(14-20)24(28,29)30/h2-5,12-14,37H,6-11H2,1H3,(H,31,32,33,34).
What are the key properties of 2-[4-[4-[4-[3,5-bis(trifluoromethyl)phenoxy]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-[4-[3,5-bis(trifluoromethyl)phenoxy]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 542.48 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[3,5-bis(trifluoromethyl)phenoxy]anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 59600378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).