(5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one

C20H21F3N4O2 — CID 177136205

IUPAC(5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one
SMILESC/C(=N\[C@H]1CCC(=O)NC1)c1ccc(-c2c(C)cc(C(F)(F)F)cc2O)nc1N
InChIInChI=1S/C20H21F3N4O2/c1-10-7-12(20(21,22)23)8-16(28)18(10)15-5-4-14(19(24)27-15)11(2)26-13-3-6-17(29)25-9-13/h4-5,7-8,13,28H,3,6,9H2,1-2H3,(H2,24,27)(H,25,29)/b26-11+/t13-/m0/s1
InChIKeyHHHQVZFREGKHIN-RCMPGLAHSA-N
MW406.41 g/mol
LogP3.45
Rot. Bonds3

About (5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one

(5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one (PubChem CID 177136205) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is (5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one
PubChem CID177136205
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name(5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one
SMILESC/C(=N\[C@H]1CCC(=O)NC1)c1ccc(-c2c(C)cc(C(F)(F)F)cc2O)nc1N
InChIInChI=1S/C20H21F3N4O2/c1-10-7-12(20(21,22)23)8-16(28)18(10)15-5-4-14(19(24)27-15)11(2)26-13-3-6-17(29)25-9-13/h4-5,7-8,13,28H,3,6,9H2,1-2H3,(H2,24,27)(H,25,29)/b26-11+/t13-/m0/s1
InChIKeyHHHQVZFREGKHIN-RCMPGLAHSA-N
XLogP3.45
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one with MolForge

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Related Compounds

2-[6-amino-5-[C-(1-hydroxyethyl)-N-(oxolan-3-yl)carbonimidoyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136305
4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one
CID 177136277
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-[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
(5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one
CID 176821623
[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
4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol
CID 177136333
acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine
CID 177136430
2-[6-amino-5-[[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136540
2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136039
2,2-dimethyl-N'-(6-oxopiperidin-3-yl)propanimidamide
CID 63662880

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one?
The IUPAC name of (5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one (CID 177136205) is (5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one.
What is the SMILES notation for (5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one?
The canonical SMILES for (5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one is C/C(=N\[C@H]1CCC(=O)NC1)c1ccc(-c2c(C)cc(C(F)(F)F)cc2O)nc1N.
What is the InChIKey of (5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one?
The InChIKey is HHHQVZFREGKHIN-RCMPGLAHSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-10-7-12(20(21,22)23)8-16(28)18(10)15-5-4-14(19(24)27-15)11(2)26-13-3-6-17(29)25-9-13/h4-5,7-8,13,28H,3,6,9H2,1-2H3,(H2,24,27)(H,25,29)/b26-11+/t13-/m0/s1.
What are the key properties of (5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one?
(5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one has a molecular weight of 406.41 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one is sourced from PubChem (CID 177136205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).