2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone

C28H26F4N2O2 — CID 88546605

IUPAC2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone
SMILESO=C(CNCc1cccc(C(F)(F)F)c1-c1ccc(F)cc1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C28H26F4N2O2/c29-22-10-8-19(9-11-22)26-20(5-3-7-24(26)28(30,31)32)16-33-17-25(35)34-14-12-27(13-15-34)23-6-2-1-4-21(23)18-36-27/h1-11,33H,12-18H2
InChIKeyPNGGOGQHCJBPNL-UHFFFAOYSA-N
MW498.52 g/mol
LogP5.65
Rot. Bonds5

About 2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone

2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone (PubChem CID 88546605) has the molecular formula C28H26F4N2O2 and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone
PubChem CID88546605
Molecular FormulaC28H26F4N2O2
Molecular Weight498.52 g/mol
Exact Mass498.19
IUPAC Name2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone
SMILESO=C(CNCc1cccc(C(F)(F)F)c1-c1ccc(F)cc1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C28H26F4N2O2/c29-22-10-8-19(9-11-22)26-20(5-3-7-24(26)28(30,31)32)16-33-17-25(35)34-14-12-27(13-15-34)23-6-2-1-4-21(23)18-36-27/h1-11,33H,12-18H2
InChIKeyPNGGOGQHCJBPNL-UHFFFAOYSA-N
XLogP5.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone?
The IUPAC name of 2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone (CID 88546605) is 2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone is O=C(CNCc1cccc(C(F)(F)F)c1-c1ccc(F)cc1)N1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone?
The InChIKey is PNGGOGQHCJBPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N2O2/c29-22-10-8-19(9-11-22)26-20(5-3-7-24(26)28(30,31)32)16-33-17-25(35)34-14-12-27(13-15-34)23-6-2-1-4-21(23)18-36-27/h1-11,33H,12-18H2.
What are the key properties of 2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone?
2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone has a molecular weight of 498.52 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone is sourced from PubChem (CID 88546605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).