3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile

C21H17ClFN5O2 — CID 89149911

IUPAC3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile
SMILESC=C(/C=C(/c1cccc(C#N)c1)N(N)c1ccc(F)c(Cl)c1)C(=O)N1CNC(=O)C1
InChIInChI=1S/C21H17ClFN5O2/c1-13(21(30)27-11-20(29)26-12-27)7-19(15-4-2-3-14(8-15)10-24)28(25)16-5-6-18(23)17(22)9-16/h2-9H,1,11-12,25H2,(H,26,29)/b19-7-
InChIKeyXEZANOPDGNNJFO-GXHLCREISA-N
MW425.85 g/mol
LogP2.54
Rot. Bonds5

About 3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile

3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile (PubChem CID 89149911) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is 3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile.

Molecular Properties

Compound Name3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile
PubChem CID89149911
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC Name3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile
SMILESC=C(/C=C(/c1cccc(C#N)c1)N(N)c1ccc(F)c(Cl)c1)C(=O)N1CNC(=O)C1
InChIInChI=1S/C21H17ClFN5O2/c1-13(21(30)27-11-20(29)26-12-27)7-19(15-4-2-3-14(8-15)10-24)28(25)16-5-6-18(23)17(22)9-16/h2-9H,1,11-12,25H2,(H,26,29)/b19-7-
InChIKeyXEZANOPDGNNJFO-GXHLCREISA-N
XLogP2.54
TPSA102.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile?
The IUPAC name of 3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile (CID 89149911) is 3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile.
What is the SMILES notation for 3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile?
The canonical SMILES for 3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile is C=C(/C=C(/c1cccc(C#N)c1)N(N)c1ccc(F)c(Cl)c1)C(=O)N1CNC(=O)C1.
What is the InChIKey of 3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile?
The InChIKey is XEZANOPDGNNJFO-GXHLCREISA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c1-13(21(30)27-11-20(29)26-12-27)7-19(15-4-2-3-14(8-15)10-24)28(25)16-5-6-18(23)17(22)9-16/h2-9H,1,11-12,25H2,(H,26,29)/b19-7-.
What are the key properties of 3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile?
3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile has a molecular weight of 425.85 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-1-(N-amino-3-chloro-4-fluoroanilino)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]benzonitrile is sourced from PubChem (CID 89149911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).