3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide

C20H25FN2O2 — CID 5062400

IUPAC3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCn1c(-c2ccc(F)cc2)cc(C(C)=O)c1C
InChIInChI=1S/C20H25FN2O2/c1-5-13(2)22-20(25)10-11-23-14(3)18(15(4)24)12-19(23)16-6-8-17(21)9-7-16/h6-9,12-13H,5,10-11H2,1-4H3,(H,22,25)
InChIKeyNXLUEWKNQVAFJN-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.11
Rot. Bonds7

About 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide

3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide (PubChem CID 5062400) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide
PubChem CID5062400
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCn1c(-c2ccc(F)cc2)cc(C(C)=O)c1C
InChIInChI=1S/C20H25FN2O2/c1-5-13(2)22-20(25)10-11-23-14(3)18(15(4)24)12-19(23)16-6-8-17(21)9-7-16/h6-9,12-13H,5,10-11H2,1-4H3,(H,22,25)
InChIKeyNXLUEWKNQVAFJN-UHFFFAOYSA-N
XLogP4.11
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide?
The IUPAC name of 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide (CID 5062400) is 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide?
The canonical SMILES for 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCn1c(-c2ccc(F)cc2)cc(C(C)=O)c1C.
What is the InChIKey of 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide?
The InChIKey is NXLUEWKNQVAFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-5-13(2)22-20(25)10-11-23-14(3)18(15(4)24)12-19(23)16-6-8-17(21)9-7-16/h6-9,12-13H,5,10-11H2,1-4H3,(H,22,25).
What are the key properties of 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide?
3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide has a molecular weight of 344.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-butan-2-ylpropanamide is sourced from PubChem (CID 5062400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).