[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate

C21H22FN3O4 — CID 9483749

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H22FN3O4/c1-15(26)23-17-6-4-5-16(13-17)21(28)29-14-20(27)25-11-9-24(10-12-25)19-8-3-2-7-18(19)22/h2-8,13H,9-12,14H2,1H3,(H,23,26)
InChIKeyWXDHQKINIXUHJK-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.29
Rot. Bonds5

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 9483749) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
PubChem CID9483749
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H22FN3O4/c1-15(26)23-17-6-4-5-16(13-17)21(28)29-14-20(27)25-11-9-24(10-12-25)19-8-3-2-7-18(19)22/h2-8,13H,9-12,14H2,1H3,(H,23,26)
InChIKeyWXDHQKINIXUHJK-UHFFFAOYSA-N
XLogP2.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate
CID 17397284
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397391
methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 31628376
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 27954067
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 50926041
methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109029946
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925039
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 55400349
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 34650637
N-(3-ethylphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutanamide
CID 131942245
N-(3-acetylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 109029942
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-bromobenzoate
CID 41165083

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate (CID 9483749) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is WXDHQKINIXUHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-15(26)23-17-6-4-5-16(13-17)21(28)29-14-20(27)25-11-9-24(10-12-25)19-8-3-2-7-18(19)22/h2-8,13H,9-12,14H2,1H3,(H,23,26).
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 399.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 9483749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).