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

C21H17ClFN5O2 — CID 89149918

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

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

3-[amino-[(1Z)-1-(3-chloro-4-fluorophenyl)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]amino]benzonitrile (PubChem CID 89149918) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is 3-[amino-[(1Z)-1-(3-chloro-4-fluorophenyl)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[amino-[(1Z)-1-(3-chloro-4-fluorophenyl)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]amino]benzonitrile
PubChem CID89149918
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC Name3-[amino-[(1Z)-1-(3-chloro-4-fluorophenyl)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]amino]benzonitrile
SMILESC=C(/C=C(/c1ccc(F)c(Cl)c1)N(N)c1cccc(C#N)c1)C(=O)N1CNC(=O)C1
InChIInChI=1S/C21H17ClFN5O2/c1-13(21(30)27-11-20(29)26-12-27)7-19(15-5-6-18(23)17(22)9-15)28(25)16-4-2-3-14(8-16)10-24/h2-9H,1,11-12,25H2,(H,26,29)/b19-7-
InChIKeyVLXHGRYBQRJDDU-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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Related Compounds

CID 5877354
CID 5877354
CID 134791609
CID 134791609
CID 8035712
CID 8035712
CID 21215113
CID 21215113
CID 40053172
CID 40053172
CID 49669554
CID 49669554
CID 50744097
CID 50744097
CID 70309221
CID 70309221
CID 88973616
CID 88973616
CID 88973621
CID 88973621
CID 89149909
CID 89149909
CID 89149911
CID 89149911

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(1Z)-1-(3-chloro-4-fluorophenyl)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]amino]benzonitrile?
The IUPAC name of 3-[amino-[(1Z)-1-(3-chloro-4-fluorophenyl)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]amino]benzonitrile (CID 89149918) is 3-[amino-[(1Z)-1-(3-chloro-4-fluorophenyl)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]amino]benzonitrile.
What is the SMILES notation for 3-[amino-[(1Z)-1-(3-chloro-4-fluorophenyl)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]amino]benzonitrile?
The canonical SMILES for 3-[amino-[(1Z)-1-(3-chloro-4-fluorophenyl)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]amino]benzonitrile is C=C(/C=C(/c1ccc(F)c(Cl)c1)N(N)c1cccc(C#N)c1)C(=O)N1CNC(=O)C1.
What is the InChIKey of 3-[amino-[(1Z)-1-(3-chloro-4-fluorophenyl)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]amino]benzonitrile?
The InChIKey is VLXHGRYBQRJDDU-GXHLCREISA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c1-13(21(30)27-11-20(29)26-12-27)7-19(15-5-6-18(23)17(22)9-15)28(25)16-4-2-3-14(8-16)10-24/h2-9H,1,11-12,25H2,(H,26,29)/b19-7-.
What are the key properties of 3-[amino-[(1Z)-1-(3-chloro-4-fluorophenyl)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]amino]benzonitrile?
3-[amino-[(1Z)-1-(3-chloro-4-fluorophenyl)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]amino]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-[amino-[(1Z)-1-(3-chloro-4-fluorophenyl)-3-(4-oxoimidazolidine-1-carbonyl)buta-1,3-dienyl]amino]benzonitrile is sourced from PubChem (CID 89149918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).