3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide

C19H18Br2FN3O2 — CID 6181263

IUPAC3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide
SMILESCc1cc(N2CCCC2)c(F)cc1/C=N\NC(=O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C19H18Br2FN3O2/c1-11-6-17(25-4-2-3-5-25)16(22)7-12(11)10-23-24-19(27)14-8-13(20)9-15(21)18(14)26/h6-10,26H,2-5H2,1H3,(H,24,27)/b23-10-
InChIKeyFAYOPVFMHFTQGB-RMORIDSASA-N
MW499.18 g/mol
LogP4.73
Rot. Bonds4

About 3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide

3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide (PubChem CID 6181263) has the molecular formula C19H18Br2FN3O2 and a molecular weight of 499.18 g/mol. Its IUPAC name is 3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide
PubChem CID6181263
Molecular FormulaC19H18Br2FN3O2
Molecular Weight499.18 g/mol
Exact Mass496.97
IUPAC Name3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide
SMILESCc1cc(N2CCCC2)c(F)cc1/C=N\NC(=O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C19H18Br2FN3O2/c1-11-6-17(25-4-2-3-5-25)16(22)7-12(11)10-23-24-19(27)14-8-13(20)9-15(21)18(14)26/h6-10,26H,2-5H2,1H3,(H,24,27)/b23-10-
InChIKeyFAYOPVFMHFTQGB-RMORIDSASA-N
XLogP4.73
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.18
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide?
The IUPAC name of 3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide (CID 6181263) is 3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide is Cc1cc(N2CCCC2)c(F)cc1/C=N\NC(=O)c1cc(Br)cc(Br)c1O.
What is the InChIKey of 3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide?
The InChIKey is FAYOPVFMHFTQGB-RMORIDSASA-N. The full InChI is InChI=1S/C19H18Br2FN3O2/c1-11-6-17(25-4-2-3-5-25)16(22)7-12(11)10-23-24-19(27)14-8-13(20)9-15(21)18(14)26/h6-10,26H,2-5H2,1H3,(H,24,27)/b23-10-.
What are the key properties of 3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide?
3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide has a molecular weight of 499.18 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 6181263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).