1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one

C21H19ClF2N4O2 — CID 89149939

IUPAC1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one
SMILESC=C(/C=C(/c1cc(C)cc(F)c1)N(N)c1ccc(F)c(Cl)c1)C(=O)N1CNC(=O)C1
InChIInChI=1S/C21H19ClF2N4O2/c1-12-5-14(8-15(23)6-12)19(28(25)16-3-4-18(24)17(22)9-16)7-13(2)21(30)27-10-20(29)26-11-27/h3-9H,2,10-11,25H2,1H3,(H,26,29)/b19-7-
InChIKeyXCTIEFCOYXWQEE-GXHLCREISA-N
MW432.86 g/mol
LogP3.12
Rot. Bonds5

About 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one

1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one (PubChem CID 89149939) has the molecular formula C21H19ClF2N4O2 and a molecular weight of 432.86 g/mol. Its IUPAC name is 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one.

Molecular Properties

Compound Name1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one
PubChem CID89149939
Molecular FormulaC21H19ClF2N4O2
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Name1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one
SMILESC=C(/C=C(/c1cc(C)cc(F)c1)N(N)c1ccc(F)c(Cl)c1)C(=O)N1CNC(=O)C1
InChIInChI=1S/C21H19ClF2N4O2/c1-12-5-14(8-15(23)6-12)19(28(25)16-3-4-18(24)17(22)9-16)7-13(2)21(30)27-10-20(29)26-11-27/h3-9H,2,10-11,25H2,1H3,(H,26,29)/b19-7-
InChIKeyXCTIEFCOYXWQEE-GXHLCREISA-N
XLogP3.12
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one?
The IUPAC name of 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one (CID 89149939) is 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one.
What is the SMILES notation for 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one?
The canonical SMILES for 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one is C=C(/C=C(/c1cc(C)cc(F)c1)N(N)c1ccc(F)c(Cl)c1)C(=O)N1CNC(=O)C1.
What is the InChIKey of 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one?
The InChIKey is XCTIEFCOYXWQEE-GXHLCREISA-N. The full InChI is InChI=1S/C21H19ClF2N4O2/c1-12-5-14(8-15(23)6-12)19(28(25)16-3-4-18(24)17(22)9-16)7-13(2)21(30)27-10-20(29)26-11-27/h3-9H,2,10-11,25H2,1H3,(H,26,29)/b19-7-.
What are the key properties of 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one?
1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one has a molecular weight of 432.86 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-(N-amino-3-chloro-4-fluoroanilino)-4-(3-fluoro-5-methylphenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one is sourced from PubChem (CID 89149939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).