2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol

C26H28F3NO2S — CID 11527591

IUPAC2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol
SMILESCN(C)CC1CC2(CCC1(O)c1ccc(C(F)(F)F)cc1)OCCc1c2sc2ccccc12
InChIInChI=1S/C26H28F3NO2S/c1-30(2)16-19-15-24(23-21(11-14-32-24)20-5-3-4-6-22(20)33-23)12-13-25(19,31)17-7-9-18(10-8-17)26(27,28)29/h3-10,19,31H,11-16H2,1-2H3
InChIKeyFNEVAELJCOVAGX-UHFFFAOYSA-N
MW475.58 g/mol
LogP5.94
Rot. Bonds3

About 2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol

2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol (PubChem CID 11527591) has the molecular formula C26H28F3NO2S and a molecular weight of 475.58 g/mol. Its IUPAC name is 2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol.

Molecular Properties

Compound Name2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol
PubChem CID11527591
Molecular FormulaC26H28F3NO2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Name2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol
SMILESCN(C)CC1CC2(CCC1(O)c1ccc(C(F)(F)F)cc1)OCCc1c2sc2ccccc12
InChIInChI=1S/C26H28F3NO2S/c1-30(2)16-19-15-24(23-21(11-14-32-24)20-5-3-4-6-22(20)33-23)12-13-25(19,31)17-7-9-18(10-8-17)26(27,28)29/h3-10,19,31H,11-16H2,1-2H3
InChIKeyFNEVAELJCOVAGX-UHFFFAOYSA-N
XLogP5.94
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol?
The IUPAC name of 2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol (CID 11527591) is 2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol.
What is the SMILES notation for 2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol?
The canonical SMILES for 2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol is CN(C)CC1CC2(CCC1(O)c1ccc(C(F)(F)F)cc1)OCCc1c2sc2ccccc12.
What is the InChIKey of 2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol?
The InChIKey is FNEVAELJCOVAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO2S/c1-30(2)16-19-15-24(23-21(11-14-32-24)20-5-3-4-6-22(20)33-23)12-13-25(19,31)17-7-9-18(10-8-17)26(27,28)29/h3-10,19,31H,11-16H2,1-2H3.
What are the key properties of 2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol?
2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol has a molecular weight of 475.58 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(dimethylamino)methyl]-1'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-[1]benzothiolo[2,3-c]pyran-1,4'-cyclohexane]-1'-ol is sourced from PubChem (CID 11527591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).