N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide

C24H23FN2O3 — CID 1109702

IUPACN-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2ccc(C)c(NC(=O)c3ccc(F)cc3)c2)c1C
InChIInChI=1S/C24H23FN2O3/c1-13-6-11-20(12-21(13)26-24(30)18-7-9-19(25)10-8-18)27-14(2)22(16(4)28)23(15(27)3)17(5)29/h6-12H,1-5H3,(H,26,30)
InChIKeyOUAGODYEPUUEMV-UHFFFAOYSA-N
MW406.46 g/mol
LogP5.20
Rot. Bonds5

About N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide

N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide (PubChem CID 1109702) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide
PubChem CID1109702
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC NameN-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2ccc(C)c(NC(=O)c3ccc(F)cc3)c2)c1C
InChIInChI=1S/C24H23FN2O3/c1-13-6-11-20(12-21(13)26-24(30)18-7-9-19(25)10-8-18)27-14(2)22(16(4)28)23(15(27)3)17(5)29/h6-12H,1-5H3,(H,26,30)
InChIKeyOUAGODYEPUUEMV-UHFFFAOYSA-N
XLogP5.20
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide (CID 1109702) is N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide is CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(C)c(NC(=O)c3ccc(F)cc3)c2)c1C.
What is the InChIKey of N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide?
The InChIKey is OUAGODYEPUUEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3/c1-13-6-11-20(12-21(13)26-24(30)18-7-9-19(25)10-8-18)27-14(2)22(16(4)28)23(15(27)3)17(5)29/h6-12H,1-5H3,(H,26,30).
What are the key properties of N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide?
N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide has a molecular weight of 406.46 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 1109702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).