4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide

C22H26BrFN2O — CID 22152888

IUPAC4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide
SMILESC/C=C/Cc1c(C)nc(C)c(C(=O)Nc2c(CC)cc(F)cc2CC)c1Br
InChIInChI=1S/C22H26BrFN2O/c1-6-9-10-18-13(4)25-14(5)19(20(18)23)22(27)26-21-15(7-2)11-17(24)12-16(21)8-3/h6,9,11-12H,7-8,10H2,1-5H3,(H,26,27)/b9-6+
InChIKeyFBTSEQLRZIMOID-RMKNXTFCSA-N
MW433.37 g/mol
LogP6.10
Rot. Bonds6

About 4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide

4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide (PubChem CID 22152888) has the molecular formula C22H26BrFN2O and a molecular weight of 433.37 g/mol. Its IUPAC name is 4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide
PubChem CID22152888
Molecular FormulaC22H26BrFN2O
Molecular Weight433.37 g/mol
Exact Mass432.12
IUPAC Name4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide
SMILESC/C=C/Cc1c(C)nc(C)c(C(=O)Nc2c(CC)cc(F)cc2CC)c1Br
InChIInChI=1S/C22H26BrFN2O/c1-6-9-10-18-13(4)25-14(5)19(20(18)23)22(27)26-21-15(7-2)11-17(24)12-16(21)8-3/h6,9,11-12H,7-8,10H2,1-5H3,(H,26,27)/b9-6+
InChIKeyFBTSEQLRZIMOID-RMKNXTFCSA-N
XLogP6.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.37
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide?
The IUPAC name of 4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide (CID 22152888) is 4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for 4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide is C/C=C/Cc1c(C)nc(C)c(C(=O)Nc2c(CC)cc(F)cc2CC)c1Br.
What is the InChIKey of 4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide?
The InChIKey is FBTSEQLRZIMOID-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H26BrFN2O/c1-6-9-10-18-13(4)25-14(5)19(20(18)23)22(27)26-21-15(7-2)11-17(24)12-16(21)8-3/h6,9,11-12H,7-8,10H2,1-5H3,(H,26,27)/b9-6+.
What are the key properties of 4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide?
4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide has a molecular weight of 433.37 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 22152888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).