1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]

C22H23F3N2O2 — CID 58199294

IUPAC1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]
SMILESFC(F)(F)c1ncccc1-c1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)20-18(5-2-10-26-20)15-6-7-19-16(13-15)14-28-21(29-19)8-11-27(12-9-21)17-3-1-4-17/h2,5-7,10,13,17H,1,3-4,8-9,11-12,14H2
InChIKeyLKJZIICGYIXMJZ-UHFFFAOYSA-N
MW404.43 g/mol
LogP5.02
Rot. Bonds2

About 1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]

1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine] (PubChem CID 58199294) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine].

Molecular Properties

Compound Name1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]
PubChem CID58199294
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]
SMILESFC(F)(F)c1ncccc1-c1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)20-18(5-2-10-26-20)15-6-7-19-16(13-15)14-28-21(29-19)8-11-27(12-9-21)17-3-1-4-17/h2,5-7,10,13,17H,1,3-4,8-9,11-12,14H2
InChIKeyLKJZIICGYIXMJZ-UHFFFAOYSA-N
XLogP5.02
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
The IUPAC name of 1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine] (CID 58199294) is 1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine].
What is the SMILES notation for 1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
The canonical SMILES for 1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine] is FC(F)(F)c1ncccc1-c1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2.
What is the InChIKey of 1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
The InChIKey is LKJZIICGYIXMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c23-22(24,25)20-18(5-2-10-26-20)15-6-7-19-16(13-15)14-28-21(29-19)8-11-27(12-9-21)17-3-1-4-17/h2,5-7,10,13,17H,1,3-4,8-9,11-12,14H2.
What are the key properties of 1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine] has a molecular weight of 404.43 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclobutyl-6-[2-(trifluoromethyl)-3-pyridinyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine] is sourced from PubChem (CID 58199294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).