3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide

C18H16Cl2FN3O — CID 126072342

IUPAC3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc(N2CCCC2)c(F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2FN3O/c19-14-5-4-13(10-15(14)20)18(25)23-22-11-12-3-6-17(16(21)9-12)24-7-1-2-8-24/h3-6,9-11H,1-2,7-8H2,(H,23,25)/b22-11-
InChIKeyJMAJIPNPHYIRQL-JJFYIABZSA-N
MW380.25 g/mol
LogP4.50
Rot. Bonds4

About 3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide

3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide (PubChem CID 126072342) has the molecular formula C18H16Cl2FN3O and a molecular weight of 380.25 g/mol. Its IUPAC name is 3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide
PubChem CID126072342
Molecular FormulaC18H16Cl2FN3O
Molecular Weight380.25 g/mol
Exact Mass379.07
IUPAC Name3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc(N2CCCC2)c(F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2FN3O/c19-14-5-4-13(10-15(14)20)18(25)23-22-11-12-3-6-17(16(21)9-12)24-7-1-2-8-24/h3-6,9-11H,1-2,7-8H2,(H,23,25)/b22-11-
InChIKeyJMAJIPNPHYIRQL-JJFYIABZSA-N
XLogP4.50
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide?
The IUPAC name of 3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide (CID 126072342) is 3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide is O=C(N/N=C\c1ccc(N2CCCC2)c(F)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide?
The InChIKey is JMAJIPNPHYIRQL-JJFYIABZSA-N. The full InChI is InChI=1S/C18H16Cl2FN3O/c19-14-5-4-13(10-15(14)20)18(25)23-22-11-12-3-6-17(16(21)9-12)24-7-1-2-8-24/h3-6,9-11H,1-2,7-8H2,(H,23,25)/b22-11-.
What are the key properties of 3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide?
3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide has a molecular weight of 380.25 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 126072342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).