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

C22H29F2NO3 — CID 58199113

IUPAC1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-4,4-difluorocyclohexan-1-ol
SMILESOC1(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CCC(F)(F)CC1
InChIInChI=1S/C22H29F2NO3/c23-21(24)8-6-20(26,7-9-21)17-4-5-19-16(14-17)15-27-22(28-19)10-12-25(13-11-22)18-2-1-3-18/h4-5,14,18,26H,1-3,6-13,15H2
InChIKeyNMJZABQUZOWZOS-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.34
Rot. Bonds2

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

1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-4,4-difluorocyclohexan-1-ol (PubChem CID 58199113) has the molecular formula C22H29F2NO3 and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-4,4-difluorocyclohexan-1-ol.

Molecular Properties

Compound Name1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-4,4-difluorocyclohexan-1-ol
PubChem CID58199113
Molecular FormulaC22H29F2NO3
Molecular Weight393.47 g/mol
Exact Mass393.21
IUPAC Name1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-4,4-difluorocyclohexan-1-ol
SMILESOC1(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CCC(F)(F)CC1
InChIInChI=1S/C22H29F2NO3/c23-21(24)8-6-20(26,7-9-21)17-4-5-19-16(14-17)15-27-22(28-19)10-12-25(13-11-22)18-2-1-3-18/h4-5,14,18,26H,1-3,6-13,15H2
InChIKeyNMJZABQUZOWZOS-UHFFFAOYSA-N
XLogP4.34
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol
CID 10501649
4-(4-Fluoro-phenyl)-1-((S)-7-hydroxy-chroman-3-yl)-piperidin-4-ol
CID 44271776
4-[4-(3-Piperidin-1-ylpropoxy)phenyl]oxan-4-ol
CID 71601695
4-[4-(1-Propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-ol
CID 122181239
1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
CID 126469842
1-[6-(3,4-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
CID 126469880
1-[6-(2,4-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
CID 126470335
6-(4-fluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 126471491
1-[6-[4-(trifluoromethyl)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
CID 126471895
6-(3,4-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 126472457
6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 126474284
6-(3-fluorophenyl)-1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 126474509

Frequently Asked Questions

What is the IUPAC name of 1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-4,4-difluorocyclohexan-1-ol?
The IUPAC name of 1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-4,4-difluorocyclohexan-1-ol (CID 58199113) is 1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-4,4-difluorocyclohexan-1-ol.
What is the SMILES notation for 1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-4,4-difluorocyclohexan-1-ol?
The canonical SMILES for 1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-4,4-difluorocyclohexan-1-ol is OC1(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CCC(F)(F)CC1.
What is the InChIKey of 1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-4,4-difluorocyclohexan-1-ol?
The InChIKey is NMJZABQUZOWZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2NO3/c23-21(24)8-6-20(26,7-9-21)17-4-5-19-16(14-17)15-27-22(28-19)10-12-25(13-11-22)18-2-1-3-18/h4-5,14,18,26H,1-3,6-13,15H2.
What are the key properties of 1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-4,4-difluorocyclohexan-1-ol?
1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-4,4-difluorocyclohexan-1-ol has a molecular weight of 393.47 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-4,4-difluorocyclohexan-1-ol is sourced from PubChem (CID 58199113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).