5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H25FN2O5 — CID 168539862

IUPAC5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCN1CCC(COc2ccc(F)cc2NC=C2C(=O)OC(C)(C)OC2=O)CC1
InChIInChI=1S/C20H25FN2O5/c1-20(2)27-18(24)15(19(25)28-20)11-22-16-10-14(21)4-5-17(16)26-12-13-6-8-23(3)9-7-13/h4-5,10-11,13,22H,6-9,12H2,1-3H3
InChIKeyGGPBWBLDHGNPKP-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.68
Rot. Bonds5

About 5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539862) has the molecular formula C20H25FN2O5 and a molecular weight of 392.43 g/mol. Its IUPAC name is 5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539862
Molecular FormulaC20H25FN2O5
Molecular Weight392.43 g/mol
Exact Mass392.17
IUPAC Name5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCN1CCC(COc2ccc(F)cc2NC=C2C(=O)OC(C)(C)OC2=O)CC1
InChIInChI=1S/C20H25FN2O5/c1-20(2)27-18(24)15(19(25)28-20)11-22-16-10-14(21)4-5-17(16)26-12-13-6-8-23(3)9-7-13/h4-5,10-11,13,22H,6-9,12H2,1-3H3
InChIKeyGGPBWBLDHGNPKP-UHFFFAOYSA-N
XLogP2.68
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539862) is 5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CN1CCC(COc2ccc(F)cc2NC=C2C(=O)OC(C)(C)OC2=O)CC1.
What is the InChIKey of 5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GGPBWBLDHGNPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O5/c1-20(2)27-18(24)15(19(25)28-20)11-22-16-10-14(21)4-5-17(16)26-12-13-6-8-23(3)9-7-13/h4-5,10-11,13,22H,6-9,12H2,1-3H3.
What are the key properties of 5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 392.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).