N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide

C22H23F4N3O4 — CID 144703339

IUPACN-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
SMILESCCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)/N=C(N)/C=C(\O)C(C)(C)C(F)(F)F)c(F)c1
InChIInChI=1S/C22H23F4N3O4/c1-4-33-16-9-19(31)28-11-14(16)12-5-6-13(15(23)7-12)8-20(32)29-18(27)10-17(30)21(2,3)22(24,25)26/h5-7,9-11,30H,4,8H2,1-3H3,(H,28,31)(H2,27,29,32)/b17-10-
InChIKeyGJTDDSFEFXSFOB-YVLHZVERSA-N
MW469.44 g/mol
LogP4.04
Rot. Bonds7

About N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide

N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide (PubChem CID 144703339) has the molecular formula C22H23F4N3O4 and a molecular weight of 469.44 g/mol. Its IUPAC name is N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
PubChem CID144703339
Molecular FormulaC22H23F4N3O4
Molecular Weight469.44 g/mol
Exact Mass469.16
IUPAC NameN-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
SMILESCCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)/N=C(N)/C=C(\O)C(C)(C)C(F)(F)F)c(F)c1
InChIInChI=1S/C22H23F4N3O4/c1-4-33-16-9-19(31)28-11-14(16)12-5-6-13(15(23)7-12)8-20(32)29-18(27)10-17(30)21(2,3)22(24,25)26/h5-7,9-11,30H,4,8H2,1-3H3,(H,28,31)(H2,27,29,32)/b17-10-
InChIKeyGJTDDSFEFXSFOB-YVLHZVERSA-N
XLogP4.04
TPSA117.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
CID 90435610
N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide;ethane
CID 144703334
N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
CID 144703335
N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide;ethane
CID 145030758

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide?
The IUPAC name of N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide (CID 144703339) is N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide?
The canonical SMILES for N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide is CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)/N=C(N)/C=C(\O)C(C)(C)C(F)(F)F)c(F)c1.
What is the InChIKey of N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide?
The InChIKey is GJTDDSFEFXSFOB-YVLHZVERSA-N. The full InChI is InChI=1S/C22H23F4N3O4/c1-4-33-16-9-19(31)28-11-14(16)12-5-6-13(15(23)7-12)8-20(32)29-18(27)10-17(30)21(2,3)22(24,25)26/h5-7,9-11,30H,4,8H2,1-3H3,(H,28,31)(H2,27,29,32)/b17-10-.
What are the key properties of N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide?
N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide has a molecular weight of 469.44 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-5,5,5-trifluoro-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide is sourced from PubChem (CID 144703339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).