1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone

C17H19ClF3NO2S — CID 164725568

IUPAC1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone
SMILESCC1CC2(CC(C3CC3)N1C(=O)C(F)(F)F)OCCc1cc(Cl)sc12
InChIInChI=1S/C17H19ClF3NO2S/c1-9-7-16(14-11(4-5-24-16)6-13(18)25-14)8-12(10-2-3-10)22(9)15(23)17(19,20)21/h6,9-10,12H,2-5,7-8H2,1H3
InChIKeyIJQVTHYIHDDVQF-UHFFFAOYSA-N
MW393.86 g/mol
LogP4.52
Rot. Bonds1

About 1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone

1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone (PubChem CID 164725568) has the molecular formula C17H19ClF3NO2S and a molecular weight of 393.86 g/mol. Its IUPAC name is 1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone
PubChem CID164725568
Molecular FormulaC17H19ClF3NO2S
Molecular Weight393.86 g/mol
Exact Mass393.08
IUPAC Name1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone
SMILESCC1CC2(CC(C3CC3)N1C(=O)C(F)(F)F)OCCc1cc(Cl)sc12
InChIInChI=1S/C17H19ClF3NO2S/c1-9-7-16(14-11(4-5-24-16)6-13(18)25-14)8-12(10-2-3-10)22(9)15(23)17(19,20)21/h6,9-10,12H,2-5,7-8H2,1H3
InChIKeyIJQVTHYIHDDVQF-UHFFFAOYSA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone (CID 164725568) is 1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone is CC1CC2(CC(C3CC3)N1C(=O)C(F)(F)F)OCCc1cc(Cl)sc12.
What is the InChIKey of 1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone?
The InChIKey is IJQVTHYIHDDVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3NO2S/c1-9-7-16(14-11(4-5-24-16)6-13(18)25-14)8-12(10-2-3-10)22(9)15(23)17(19,20)21/h6,9-10,12H,2-5,7-8H2,1H3.
What are the key properties of 1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone?
1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone has a molecular weight of 393.86 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 164725568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).