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

C17H19ClF3NO3S — CID 164726069

IUPAC1-[(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESC[C@H]1C[C@@]2(C[C@@H](C3CC3)N1C(=O)C(F)(F)F)OCC(O)c1cc(Cl)sc12
InChIInChI=1S/C17H19ClF3NO3S/c1-8-5-16(14-10(4-13(18)26-14)12(23)7-25-16)6-11(9-2-3-9)22(8)15(24)17(19,20)21/h4,8-9,11-12,23H,2-3,5-7H2,1H3/t8-,11-,12?,16-/m0/s1
InChIKeyKCRPYESZCNBIIO-KSFSEYPFSA-N
MW409.86 g/mol
LogP4.01
Rot. Bonds1

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

1-[(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (PubChem CID 164726069) has the molecular formula C17H19ClF3NO3S and a molecular weight of 409.86 g/mol. Its IUPAC name is 1-[(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
PubChem CID164726069
Molecular FormulaC17H19ClF3NO3S
Molecular Weight409.86 g/mol
Exact Mass409.07
IUPAC Name1-[(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESC[C@H]1C[C@@]2(C[C@@H](C3CC3)N1C(=O)C(F)(F)F)OCC(O)c1cc(Cl)sc12
InChIInChI=1S/C17H19ClF3NO3S/c1-8-5-16(14-10(4-13(18)26-14)12(23)7-25-16)6-11(9-2-3-9)22(8)15(24)17(19,20)21/h4,8-9,11-12,23H,2-3,5-7H2,1H3/t8-,11-,12?,16-/m0/s1
InChIKeyKCRPYESZCNBIIO-KSFSEYPFSA-N
XLogP4.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (CID 164726069) is 1-[(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-4-hydroxy-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'S,6'S,7S)-2-chloro-2'-cyclopropyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is C[C@H]1C[C@@]2(C[C@@H](C3CC3)N1C(=O)C(F)(F)F)OCC(O)c1cc(Cl)sc12.
What is the InChIKey of 1-[(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The InChIKey is KCRPYESZCNBIIO-KSFSEYPFSA-N. The full InChI is InChI=1S/C17H19ClF3NO3S/c1-8-5-16(14-10(4-13(18)26-14)12(23)7-25-16)6-11(9-2-3-9)22(8)15(24)17(19,20)21/h4,8-9,11-12,23H,2-3,5-7H2,1H3/t8-,11-,12?,16-/m0/s1.
What are the key properties of 1-[(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
1-[(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone has a molecular weight of 409.86 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 164726069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).