1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone

C19H22FN3O3 — CID 110815288

IUPAC1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCCOc1ccc(C(=O)N2CCN(C(=O)Cc3cc[nH]c3)CC2)cc1F
InChIInChI=1S/C19H22FN3O3/c1-2-26-17-4-3-15(12-16(17)20)19(25)23-9-7-22(8-10-23)18(24)11-14-5-6-21-13-14/h3-6,12-13,21H,2,7-11H2,1H3
InChIKeyJTXNKGDHCSKBSK-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.08
Rot. Bonds5

About 1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone

1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone (PubChem CID 110815288) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
PubChem CID110815288
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCCOc1ccc(C(=O)N2CCN(C(=O)Cc3cc[nH]c3)CC2)cc1F
InChIInChI=1S/C19H22FN3O3/c1-2-26-17-4-3-15(12-16(17)20)19(25)23-9-7-22(8-10-23)18(24)11-14-5-6-21-13-14/h3-6,12-13,21H,2,7-11H2,1H3
InChIKeyJTXNKGDHCSKBSK-UHFFFAOYSA-N
XLogP2.08
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816716
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110808213
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816661
ethyl 4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809000
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110814857
(4-ethoxy-3-fluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110762195
2-(1H-pyrrol-3-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815904
cyclobutyl-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]methanone
CID 110803776
1-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110804234
1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816610
1-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815070

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone (CID 110815288) is 1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone is CCOc1ccc(C(=O)N2CCN(C(=O)Cc3cc[nH]c3)CC2)cc1F.
What is the InChIKey of 1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The InChIKey is JTXNKGDHCSKBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-2-26-17-4-3-15(12-16(17)20)19(25)23-9-7-22(8-10-23)18(24)11-14-5-6-21-13-14/h3-6,12-13,21H,2,7-11H2,1H3.
What are the key properties of 1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone has a molecular weight of 359.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110815288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).