1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

C27H26F2N2O2 — CID 15983998

IUPAC1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C27H26F2N2O2/c28-20-6-10-22(11-7-20)31(23-12-8-21(29)9-13-23)17-3-16-30-18-14-27(15-19-30)25-5-2-1-4-24(25)26(32)33-27/h1-2,4-13H,3,14-19H2
InChIKeyBXRSAUWISGKWJL-UHFFFAOYSA-N
MW448.51 g/mol
LogP5.65
Rot. Bonds6

About 1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 15983998) has the molecular formula C27H26F2N2O2 and a molecular weight of 448.51 g/mol. Its IUPAC name is 1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID15983998
Molecular FormulaC27H26F2N2O2
Molecular Weight448.51 g/mol
Exact Mass448.20
IUPAC Name1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C27H26F2N2O2/c28-20-6-10-22(11-7-20)31(23-12-8-21(29)9-13-23)17-3-16-30-18-14-27(15-19-30)25-5-2-1-4-24(25)26(32)33-27/h1-2,4-13H,3,14-19H2
InChIKeyBXRSAUWISGKWJL-UHFFFAOYSA-N
XLogP5.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 15983998) is 1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is O=C1OC2(CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccccc21.
What is the InChIKey of 1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is BXRSAUWISGKWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O2/c28-20-6-10-22(11-7-20)31(23-12-8-21(29)9-13-23)17-3-16-30-18-14-27(15-19-30)25-5-2-1-4-24(25)26(32)33-27/h1-2,4-13H,3,14-19H2.
What are the key properties of 1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 448.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 15983998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).