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

C24H29F4N3O4 — CID 145030758

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;ethane
SMILESCC.CCOc1cc(=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.C2H6/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;1-2/h5-7,9-11,30H,4,8H2,1-3H3,(H,28,31)(H2,27,29,32);1-2H3/b17-10-;
InChIKeyAFLOWFTVUHUEEG-HVHKRRFMSA-N
MW499.51 g/mol
LogP5.06
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;ethane

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 (PubChem CID 145030758) has the molecular formula C24H29F4N3O4 and a molecular weight of 499.51 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;ethane.

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;ethane
PubChem CID145030758
Molecular FormulaC24H29F4N3O4
Molecular Weight499.51 g/mol
Exact Mass499.21
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;ethane
SMILESCC.CCOc1cc(=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.C2H6/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;1-2/h5-7,9-11,30H,4,8H2,1-3H3,(H,28,31)(H2,27,29,32);1-2H3/b17-10-;
InChIKeyAFLOWFTVUHUEEG-HVHKRRFMSA-N
XLogP5.06
TPSA117.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.06
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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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;ethane?
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;ethane (CID 145030758) 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;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is AFLOWFTVUHUEEG-HVHKRRFMSA-N. The full InChI is InChI=1S/C22H23F4N3O4.C2H6/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;1-2/h5-7,9-11,30H,4,8H2,1-3H3,(H,28,31)(H2,27,29,32);1-2H3/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;ethane?
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 has a molecular weight of 499.51 g/mol, XLogP of 5.06, 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;ethane is sourced from PubChem (CID 145030758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).