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

C19H18Br2FN3O2 — CID 5222913

IUPAC3,5-dibromo-N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-hydroxybenzamide
SMILESCc1cc(N2CCCC2)c(F)cc1C=NNC(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C19H18Br2FN3O2/c1-11-6-17(25-4-2-3-5-25)16(22)9-13(11)10-23-24-19(27)12-7-14(20)18(26)15(21)8-12/h6-10,26H,2-5H2,1H3,(H,24,27)
InChIKeyDIOBRZXOZXJPBT-UHFFFAOYSA-N
MW499.18 g/mol
LogP4.73
Rot. Bonds4

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

3,5-dibromo-N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-hydroxybenzamide (PubChem CID 5222913) has the molecular formula C19H18Br2FN3O2 and a molecular weight of 499.18 g/mol. Its IUPAC name is 3,5-dibromo-N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-hydroxybenzamide
PubChem CID5222913
Molecular FormulaC19H18Br2FN3O2
Molecular Weight499.18 g/mol
Exact Mass496.97
IUPAC Name3,5-dibromo-N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-hydroxybenzamide
SMILESCc1cc(N2CCCC2)c(F)cc1C=NNC(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C19H18Br2FN3O2/c1-11-6-17(25-4-2-3-5-25)16(22)9-13(11)10-23-24-19(27)12-7-14(20)18(26)15(21)8-12/h6-10,26H,2-5H2,1H3,(H,24,27)
InChIKeyDIOBRZXOZXJPBT-UHFFFAOYSA-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-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3,5-dibromo-N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-hydroxybenzamide (CID 5222913) is 3,5-dibromo-N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-hydroxybenzamide is Cc1cc(N2CCCC2)c(F)cc1C=NNC(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3,5-dibromo-N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-hydroxybenzamide?
The InChIKey is DIOBRZXOZXJPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2FN3O2/c1-11-6-17(25-4-2-3-5-25)16(22)9-13(11)10-23-24-19(27)12-7-14(20)18(26)15(21)8-12/h6-10,26H,2-5H2,1H3,(H,24,27).
What are the key properties of 3,5-dibromo-N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-hydroxybenzamide?
3,5-dibromo-N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-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-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 5222913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).