1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone

C15H15ClF5NO3S — CID 169138600

IUPAC1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESC[C@H]1C[C@@]2(CCN1C(=O)C(F)(F)F)OC[C@@](O)(C(F)F)c1cc(Cl)sc12
InChIInChI=1S/C15H15ClF5NO3S/c1-7-5-13(2-3-22(7)12(23)15(19,20)21)10-8(4-9(16)26-10)14(24,6-25-13)11(17)18/h4,7,11,24H,2-3,5-6H2,1H3/t7-,13+,14-/m0/s1
InChIKeyRAUHLAHFEMGNNV-MEYOVJIESA-N
MW419.80 g/mol
LogP3.65
Rot. Bonds1

About 1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone

1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (PubChem CID 169138600) has the molecular formula C15H15ClF5NO3S and a molecular weight of 419.80 g/mol. Its IUPAC name is 1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
PubChem CID169138600
Molecular FormulaC15H15ClF5NO3S
Molecular Weight419.80 g/mol
Exact Mass419.04
IUPAC Name1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESC[C@H]1C[C@@]2(CCN1C(=O)C(F)(F)F)OC[C@@](O)(C(F)F)c1cc(Cl)sc12
InChIInChI=1S/C15H15ClF5NO3S/c1-7-5-13(2-3-22(7)12(23)15(19,20)21)10-8(4-9(16)26-10)14(24,6-25-13)11(17)18/h4,7,11,24H,2-3,5-6H2,1H3/t7-,13+,14-/m0/s1
InChIKeyRAUHLAHFEMGNNV-MEYOVJIESA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.80
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[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,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (CID 169138600) is 1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is C[C@H]1C[C@@]2(CCN1C(=O)C(F)(F)F)OC[C@@](O)(C(F)F)c1cc(Cl)sc12.
What is the InChIKey of 1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The InChIKey is RAUHLAHFEMGNNV-MEYOVJIESA-N. The full InChI is InChI=1S/C15H15ClF5NO3S/c1-7-5-13(2-3-22(7)12(23)15(19,20)21)10-8(4-9(16)26-10)14(24,6-25-13)11(17)18/h4,7,11,24H,2-3,5-6H2,1H3/t7-,13+,14-/m0/s1.
What are the key properties of 1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone has a molecular weight of 419.80 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 169138600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).