2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione

C18H18F3NO4 — CID 168597714

IUPAC2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(N3CCCC3)c(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C18H18F3NO4/c1-17(2)25-15(23)12(16(24)26-17)9-11-5-6-14(22-7-3-4-8-22)13(10-11)18(19,20)21/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyVBNNACYSFCYHRX-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.53
Rot. Bonds2

About 2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168597714) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168597714
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Name2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(N3CCCC3)c(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C18H18F3NO4/c1-17(2)25-15(23)12(16(24)26-17)9-11-5-6-14(22-7-3-4-8-22)13(10-11)18(19,20)21/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyVBNNACYSFCYHRX-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598988
1-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperidine
CID 58412701
5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 123289031
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 168537556
5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599798
1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine
CID 91620600
5-[(4-chloro-3-fluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600385
5-[[2-bromo-3-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598511
5-[(3-bromo-4-imidazol-1-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597907
5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598410
5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599319
5-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598045

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione (CID 168597714) is 2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(N3CCCC3)c(C(F)(F)F)c2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is VBNNACYSFCYHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-17(2)25-15(23)12(16(24)26-17)9-11-5-6-14(22-7-3-4-8-22)13(10-11)18(19,20)21/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 369.34 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168597714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).