1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone

C16H18FN3O — CID 5308765

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
SMILESO=C(Cn1cccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H18FN3O/c17-14-3-5-15(6-4-14)19-9-11-20(12-10-19)16(21)13-18-7-1-2-8-18/h1-8H,9-13H2
InChIKeyLCTJWMRXXPHWGK-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.98
Rot. Bonds3

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone (PubChem CID 5308765) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
PubChem CID5308765
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
SMILESO=C(Cn1cccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H18FN3O/c17-14-3-5-15(6-4-14)19-9-11-20(12-10-19)16(21)13-18-7-1-2-8-18/h1-8H,9-13H2
InChIKeyLCTJWMRXXPHWGK-UHFFFAOYSA-N
XLogP1.98
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone (CID 5308765) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone is O=C(Cn1cccc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone?
The InChIKey is LCTJWMRXXPHWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c17-14-3-5-15(6-4-14)19-9-11-20(12-10-19)16(21)13-18-7-1-2-8-18/h1-8H,9-13H2.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone has a molecular weight of 287.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone is sourced from PubChem (CID 5308765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).