5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C21H20ClF3N4O4 — CID 168538481

IUPAC5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2NCCNc2ncc(C(F)(F)F)cc2Cl)C(=O)O1
InChIInChI=1S/C21H20ClF3N4O4/c1-20(2)32-18(30)13(19(31)33-20)11-28-16-6-4-3-5-15(16)26-7-8-27-17-14(22)9-12(10-29-17)21(23,24)25/h3-6,9-11,26,28H,7-8H2,1-2H3,(H,27,29)
InChIKeyJVIXJJBNLSVXPH-UHFFFAOYSA-N
MW484.86 g/mol
LogP4.41
Rot. Bonds7

About 5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168538481) has the molecular formula C21H20ClF3N4O4 and a molecular weight of 484.86 g/mol. Its IUPAC name is 5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168538481
Molecular FormulaC21H20ClF3N4O4
Molecular Weight484.86 g/mol
Exact Mass484.11
IUPAC Name5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2NCCNc2ncc(C(F)(F)F)cc2Cl)C(=O)O1
InChIInChI=1S/C21H20ClF3N4O4/c1-20(2)32-18(30)13(19(31)33-20)11-28-16-6-4-3-5-15(16)26-7-8-27-17-14(22)9-12(10-29-17)21(23,24)25/h3-6,9-11,26,28H,7-8H2,1-2H3,(H,27,29)
InChIKeyJVIXJJBNLSVXPH-UHFFFAOYSA-N
XLogP4.41
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168538481) is 5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccccc2NCCNc2ncc(C(F)(F)F)cc2Cl)C(=O)O1.
What is the InChIKey of 5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is JVIXJJBNLSVXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O4/c1-20(2)32-18(30)13(19(31)33-20)11-28-16-6-4-3-5-15(16)26-7-8-27-17-14(22)9-12(10-29-17)21(23,24)25/h3-6,9-11,26,28H,7-8H2,1-2H3,(H,27,29).
What are the key properties of 5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 484.86 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).