4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one

C20H21F3N4O2 — CID 177136277

IUPAC4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(/C=N/CC2CC(=O)N(C)C2)c(N)n1
InChIInChI=1S/C20H21F3N4O2/c1-11-5-14(20(21,22)23)7-16(28)18(11)15-4-3-13(19(24)26-15)9-25-8-12-6-17(29)27(2)10-12/h3-5,7,9,12,28H,6,8,10H2,1-2H3,(H2,24,26)/b25-9+
InChIKeyULQJZDJGAJCZIF-YCPBAFNGSA-N
MW406.41 g/mol
LogP3.26
Rot. Bonds4

About 4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one

4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one (PubChem CID 177136277) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one
PubChem CID177136277
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(/C=N/CC2CC(=O)N(C)C2)c(N)n1
InChIInChI=1S/C20H21F3N4O2/c1-11-5-14(20(21,22)23)7-16(28)18(11)15-4-3-13(19(24)26-15)9-25-8-12-6-17(29)27(2)10-12/h3-5,7,9,12,28H,6,8,10H2,1-2H3,(H2,24,26)/b25-9+
InChIKeyULQJZDJGAJCZIF-YCPBAFNGSA-N
XLogP3.26
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-3-methyl-3-azabicyclo[3.1.0]hexan-2-one
CID 177136386
[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium
CID 177136329
acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine
CID 177136430
2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane
CID 177136568
2-[6-amino-5-[[(3S,4R)-3-methyloxan-4-yl]iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136373
4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol
CID 177136333
2-[6-amino-5-[[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136540
(5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one
CID 177136205
1-ethyl-4-[[3-(1-hydroxyethyl)-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]methyl]pyrrolidin-2-one
CID 176821621
5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one
CID 177105930
3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione
CID 177105871
2-[6-amino-5-[C-(1-hydroxyethyl)-N-(oxolan-3-yl)carbonimidoyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136305

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one (CID 177136277) is 4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(/C=N/CC2CC(=O)N(C)C2)c(N)n1.
What is the InChIKey of 4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one?
The InChIKey is ULQJZDJGAJCZIF-YCPBAFNGSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-11-5-14(20(21,22)23)7-16(28)18(11)15-4-3-13(19(24)26-15)9-25-8-12-6-17(29)27(2)10-12/h3-5,7,9,12,28H,6,8,10H2,1-2H3,(H2,24,26)/b25-9+.
What are the key properties of 4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one?
4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one has a molecular weight of 406.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 177136277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).