4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol

C23H32F2N2O3 — CID 143841762

IUPAC4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol
SMILESOC1(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CCN(CC(F)F)CC1
InChIInChI=1S/C23H32F2N2O3/c24-21(25)15-26-10-6-22(28,7-11-26)18-4-5-20-17(14-18)16-29-23(30-20)8-12-27(13-9-23)19-2-1-3-19/h4-5,14,19,21,28H,1-3,6-13,15-16H2
InChIKeyFQLGOEUOKVBTPA-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.49
Rot. Bonds4

About 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol

4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol (PubChem CID 143841762) has the molecular formula C23H32F2N2O3 and a molecular weight of 422.52 g/mol. Its IUPAC name is 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol.

Molecular Properties

Compound Name4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol
PubChem CID143841762
Molecular FormulaC23H32F2N2O3
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol
SMILESOC1(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CCN(CC(F)F)CC1
InChIInChI=1S/C23H32F2N2O3/c24-21(25)15-26-10-6-22(28,7-11-26)18-4-5-20-17(14-18)16-29-23(30-20)8-12-27(13-9-23)19-2-1-3-19/h4-5,14,19,21,28H,1-3,6-13,15-16H2
InChIKeyFQLGOEUOKVBTPA-UHFFFAOYSA-N
XLogP3.49
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol?
The IUPAC name of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol (CID 143841762) is 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol.
What is the SMILES notation for 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol?
The canonical SMILES for 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol is OC1(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CCN(CC(F)F)CC1.
What is the InChIKey of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol?
The InChIKey is FQLGOEUOKVBTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N2O3/c24-21(25)15-26-10-6-22(28,7-11-26)18-4-5-20-17(14-18)16-29-23(30-20)8-12-27(13-9-23)19-2-1-3-19/h4-5,14,19,21,28H,1-3,6-13,15-16H2.
What are the key properties of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol?
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol has a molecular weight of 422.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1-(2,2-difluoroethyl)piperidin-4-ol is sourced from PubChem (CID 143841762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).