1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C25H23F3N2O2 — CID 57404021

IUPAC1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccccn2)c2ccccc23)cc1
InChIInChI=1S/C25H23F3N2O2/c26-25(27,28)31-19-10-8-18(9-11-19)17-30-15-12-24(13-16-30)21-6-2-1-5-20(21)23(32-24)22-7-3-4-14-29-22/h1-11,14,23H,12-13,15-17H2
InChIKeyJAPIDKMATJUVAF-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.59
Rot. Bonds4

About 1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 57404021) has the molecular formula C25H23F3N2O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID57404021
Molecular FormulaC25H23F3N2O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccccn2)c2ccccc23)cc1
InChIInChI=1S/C25H23F3N2O2/c26-25(27,28)31-19-10-8-18(9-11-19)17-30-15-12-24(13-16-30)21-6-2-1-5-20(21)23(32-24)22-7-3-4-14-29-22/h1-11,14,23H,12-13,15-17H2
InChIKeyJAPIDKMATJUVAF-UHFFFAOYSA-N
XLogP5.59
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 57404021) is 1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccccn2)c2ccccc23)cc1.
What is the InChIKey of 1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is JAPIDKMATJUVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O2/c26-25(27,28)31-19-10-8-18(9-11-19)17-30-15-12-24(13-16-30)21-6-2-1-5-20(21)23(32-24)22-7-3-4-14-29-22/h1-11,14,23H,12-13,15-17H2.
What are the key properties of 1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 440.47 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 57404021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).