N-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide

C18H20F3N5O3 — CID 171553561

IUPACN-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2nnc(-c3ccc(C(F)(F)F)cc3O)c(C)n2)CCO1
InChIInChI=1S/C18H20F3N5O3/c1-10-16(14-4-3-12(7-15(14)28)18(19,20)21)24-25-17(23-10)26-5-6-29-13(9-26)8-22-11(2)27/h3-4,7,13,28H,5-6,8-9H2,1-2H3,(H,22,27)
InChIKeyQGDKCKUYYLJTAG-UHFFFAOYSA-N
MW411.38 g/mol
LogP1.91
Rot. Bonds4

About N-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide

N-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide (PubChem CID 171553561) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is N-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide
PubChem CID171553561
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC NameN-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2nnc(-c3ccc(C(F)(F)F)cc3O)c(C)n2)CCO1
InChIInChI=1S/C18H20F3N5O3/c1-10-16(14-4-3-12(7-15(14)28)18(19,20)21)24-25-17(23-10)26-5-6-29-13(9-26)8-22-11(2)27/h3-4,7,13,28H,5-6,8-9H2,1-2H3,(H,22,27)
InChIKeyQGDKCKUYYLJTAG-UHFFFAOYSA-N
XLogP1.91
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide?
The IUPAC name of N-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide (CID 171553561) is N-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide is CC(=O)NCC1CN(c2nnc(-c3ccc(C(F)(F)F)cc3O)c(C)n2)CCO1.
What is the InChIKey of N-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide?
The InChIKey is QGDKCKUYYLJTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c1-10-16(14-4-3-12(7-15(14)28)18(19,20)21)24-25-17(23-10)26-5-6-29-13(9-26)8-22-11(2)27/h3-4,7,13,28H,5-6,8-9H2,1-2H3,(H,22,27).
What are the key properties of N-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide?
N-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide has a molecular weight of 411.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide is sourced from PubChem (CID 171553561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).