2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone

C17H18FN3O3 — CID 110804461

IUPAC2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C17H18FN3O3/c18-13-3-5-14(6-4-13)24-12-16(22)20-8-10-21(11-9-20)17(23)15-2-1-7-19-15/h1-7,19H,8-12H2
InChIKeyINSBGGNVDMKMST-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.52
Rot. Bonds4

About 2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 110804461) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID110804461
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C17H18FN3O3/c18-13-3-5-14(6-4-13)24-12-16(22)20-8-10-21(11-9-20)17(23)15-2-1-7-19-15/h1-7,19H,8-12H2
InChIKeyINSBGGNVDMKMST-UHFFFAOYSA-N
XLogP1.52
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-(4-fluorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110818136
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 110817306
1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
CID 55397362
1-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119727742
2-[4-(4-fluorobenzoyl)phenoxy]-1-piperazin-1-ylethanone
CID 167771023
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 78877266
2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 135093803
4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119291703
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110666265
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110818300

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone (CID 110804461) is 2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone is O=C(COc1ccc(F)cc1)N1CCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is INSBGGNVDMKMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-13-3-5-14(6-4-13)24-12-16(22)20-8-10-21(11-9-20)17(23)15-2-1-7-19-15/h1-7,19H,8-12H2.
What are the key properties of 2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 331.35 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110804461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).