[2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate

C26H24FN3O4 — CID 5021996

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C26H24FN3O4/c27-19-10-12-20(13-11-19)28-24(31)18-34-26(33)23-9-5-4-8-22(23)25(32)30-16-14-29(15-17-30)21-6-2-1-3-7-21/h1-13H,14-18H2,(H,28,31)
InChIKeyGFTYHYWTOMKBTD-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.58
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate

[2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate (PubChem CID 5021996) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate
PubChem CID5021996
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C26H24FN3O4/c27-19-10-12-20(13-11-19)28-24(31)18-34-26(33)23-9-5-4-8-22(23)25(32)30-16-14-29(15-17-30)21-6-2-1-3-7-21/h1-13H,14-18H2,(H,28,31)
InChIKeyGFTYHYWTOMKBTD-UHFFFAOYSA-N
XLogP3.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate (CID 5021996) is [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate is O=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate?
The InChIKey is GFTYHYWTOMKBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4/c27-19-10-12-20(13-11-19)28-24(31)18-34-26(33)23-9-5-4-8-22(23)25(32)30-16-14-29(15-17-30)21-6-2-1-3-7-21/h1-13H,14-18H2,(H,28,31).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate?
[2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate has a molecular weight of 461.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate is sourced from PubChem (CID 5021996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).