4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol

C19H29F2NO2S — CID 169138638

IUPAC4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol
SMILESC[C@H]1C[C@@]2(CCN1CCC(C)(C)O)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C19H29F2NO2S/c1-13-12-19(6-8-22(13)7-5-18(2,3)23)17-14(4-9-24-19)10-15(25-17)11-16(20)21/h10,13,16,23H,4-9,11-12H2,1-3H3/t13-,19+/m0/s1
InChIKeyWADIEVFQTKHMHE-ORAYPTAESA-N
MW373.51 g/mol
LogP3.97
Rot. Bonds5

About 4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol

4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol (PubChem CID 169138638) has the molecular formula C19H29F2NO2S and a molecular weight of 373.51 g/mol. Its IUPAC name is 4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol
PubChem CID169138638
Molecular FormulaC19H29F2NO2S
Molecular Weight373.51 g/mol
Exact Mass373.19
IUPAC Name4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol
SMILESC[C@H]1C[C@@]2(CCN1CCC(C)(C)O)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C19H29F2NO2S/c1-13-12-19(6-8-22(13)7-5-18(2,3)23)17-14(4-9-24-19)10-15(25-17)11-16(20)21/h10,13,16,23H,4-9,11-12H2,1-3H3/t13-,19+/m0/s1
InChIKeyWADIEVFQTKHMHE-ORAYPTAESA-N
XLogP3.97
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol (CID 169138638) is 4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol is C[C@H]1C[C@@]2(CCN1CCC(C)(C)O)OCCc1cc(CC(F)F)sc12.
What is the InChIKey of 4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol?
The InChIKey is WADIEVFQTKHMHE-ORAYPTAESA-N. The full InChI is InChI=1S/C19H29F2NO2S/c1-13-12-19(6-8-22(13)7-5-18(2,3)23)17-14(4-9-24-19)10-15(25-17)11-16(20)21/h10,13,16,23H,4-9,11-12H2,1-3H3/t13-,19+/m0/s1.
What are the key properties of 4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol?
4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol has a molecular weight of 373.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 169138638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).