2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one

C21H26FN3O2 — CID 1489184

IUPAC2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one
SMILESCCC(CC)C(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H26FN3O2/c1-3-15(4-2)20(26)16-13-18(23-14-16)21(27)25-11-9-24(10-12-25)19-8-6-5-7-17(19)22/h5-8,13-15,23H,3-4,9-12H2,1-2H3
InChIKeyXNSFTOQKJHMGFC-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.74
Rot. Bonds6

About 2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one

2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one (PubChem CID 1489184) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one
PubChem CID1489184
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one
SMILESCCC(CC)C(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H26FN3O2/c1-3-15(4-2)20(26)16-13-18(23-14-16)21(27)25-11-9-24(10-12-25)19-8-6-5-7-17(19)22/h5-8,13-15,23H,3-4,9-12H2,1-2H3
InChIKeyXNSFTOQKJHMGFC-UHFFFAOYSA-N
XLogP3.74
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one (CID 1489184) is 2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one is CCC(CC)C(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of 2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one?
The InChIKey is XNSFTOQKJHMGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-3-15(4-2)20(26)16-13-18(23-14-16)21(27)25-11-9-24(10-12-25)19-8-6-5-7-17(19)22/h5-8,13-15,23H,3-4,9-12H2,1-2H3.
What are the key properties of 2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one?
2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one has a molecular weight of 371.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one is sourced from PubChem (CID 1489184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).