3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one

C26H26FN3O2 — CID 23320773

IUPAC3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ccccc2C(CN2CCNCC2)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C26H26FN3O2/c27-19-11-9-18(10-12-19)23(17-30-15-13-28-14-16-30)20-5-3-4-8-24(20)29-25-21-6-1-2-7-22(21)26(31)32-25/h1-12,23,25,28-29H,13-17H2
InChIKeyMTSNYVMHMVTCSP-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.14
Rot. Bonds6

About 3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one

3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one (PubChem CID 23320773) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one
PubChem CID23320773
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ccccc2C(CN2CCNCC2)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C26H26FN3O2/c27-19-11-9-18(10-12-19)23(17-30-15-13-28-14-16-30)20-5-3-4-8-24(20)29-25-21-6-1-2-7-22(21)26(31)32-25/h1-12,23,25,28-29H,13-17H2
InChIKeyMTSNYVMHMVTCSP-UHFFFAOYSA-N
XLogP4.14
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one (CID 23320773) is 3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one is O=C1OC(Nc2ccccc2C(CN2CCNCC2)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one?
The InChIKey is MTSNYVMHMVTCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c27-19-11-9-18(10-12-19)23(17-30-15-13-28-14-16-30)20-5-3-4-8-24(20)29-25-21-6-1-2-7-22(21)26(31)32-25/h1-12,23,25,28-29H,13-17H2.
What are the key properties of 3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one?
3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one has a molecular weight of 431.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 23320773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).