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

C23H25F3N6O — CID 59600474

IUPAC2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C23H25F3N6O/c1-16-27-21(30-22(28-16)32-12-10-31(11-13-32)14-15-33)29-20-8-4-18(5-9-20)17-2-6-19(7-3-17)23(24,25)26/h2-9,33H,10-15H2,1H3,(H,27,28,29,30)
InChIKeyBCLGZDUUINBHAW-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.72
Rot. Bonds6

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

2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (PubChem CID 59600474) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is 2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
PubChem CID59600474
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C23H25F3N6O/c1-16-27-21(30-22(28-16)32-12-10-31(11-13-32)14-15-33)29-20-8-4-18(5-9-20)17-2-6-19(7-3-17)23(24,25)26/h2-9,33H,10-15H2,1H3,(H,27,28,29,30)
InChIKeyBCLGZDUUINBHAW-UHFFFAOYSA-N
XLogP3.72
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (CID 59600474) is 2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is Cc1nc(Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is BCLGZDUUINBHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-16-27-21(30-22(28-16)32-12-10-31(11-13-32)14-15-33)29-20-8-4-18(5-9-20)17-2-6-19(7-3-17)23(24,25)26/h2-9,33H,10-15H2,1H3,(H,27,28,29,30).
What are the key properties of 2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 458.49 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 59600474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).