1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone

C18H20F3N5O3 — CID 171763604

IUPAC1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@@H](CNc2nnc(-c3ccc(C(F)(F)F)cc3O)c(C)n2)C1
InChIInChI=1S/C18H20F3N5O3/c1-10-16(14-4-3-12(7-15(14)28)18(19,20)21)24-25-17(23-10)22-8-13-9-26(11(2)27)5-6-29-13/h3-4,7,13,28H,5-6,8-9H2,1-2H3,(H,22,23,25)/t13-/m0/s1
InChIKeyMENAYHDTEQWPCF-ZDUSSCGKSA-N
MW411.38 g/mol
LogP2.23
Rot. Bonds4

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

1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone (PubChem CID 171763604) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone
PubChem CID171763604
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Name1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@@H](CNc2nnc(-c3ccc(C(F)(F)F)cc3O)c(C)n2)C1
InChIInChI=1S/C18H20F3N5O3/c1-10-16(14-4-3-12(7-15(14)28)18(19,20)21)24-25-17(23-10)22-8-13-9-26(11(2)27)5-6-29-13/h3-4,7,13,28H,5-6,8-9H2,1-2H3,(H,22,23,25)/t13-/m0/s1
InChIKeyMENAYHDTEQWPCF-ZDUSSCGKSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]morpholin-2-yl]methyl]acetamide
CID 171553561
tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 175801079
2-[3-[(1-hydroxycyclobutyl)methylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763698
2-[5-methyl-3-(pyridazin-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763616
2-[3-[(4-hydroxycyclohexyl)amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763589
2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763578
1-[(2R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]morpholin-4-yl]ethanone
CID 125440889
2-[3-[[(3R)-1-cyclopropylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099156
2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166152944
trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol
CID 171763651
1-[(2S)-2-[[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]methyl]morpholin-4-yl]ethanone
CID 97195476
1-[2-[[[4-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]ethanone
CID 135089139

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone (CID 171763604) is 1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone is CC(=O)N1CCO[C@@H](CNc2nnc(-c3ccc(C(F)(F)F)cc3O)c(C)n2)C1.
What is the InChIKey of 1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone?
The InChIKey is MENAYHDTEQWPCF-ZDUSSCGKSA-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)22-8-13-9-26(11(2)27)5-6-29-13/h3-4,7,13,28H,5-6,8-9H2,1-2H3,(H,22,23,25)/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone?
1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone has a molecular weight of 411.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone is sourced from PubChem (CID 171763604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).