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

C17H20ClF3N4O3S — CID 167489669

IUPAC1-[(2'S,4S,6'S,7S)-2-chloro-4-hydroxy-2'-methyl-6'-(1-methyl-4,5-dihydrotriazol-4-yl)spiro[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](C3CN(C)N=N3)N1C(=O)C(F)(F)F)OC[C@@H](O)c1cc(Cl)sc12
InChIInChI=1S/C17H20ClF3N4O3S/c1-8-4-16(14-9(3-13(18)29-14)12(26)7-28-16)5-11(10-6-24(2)23-22-10)25(8)15(27)17(19,20)21/h3,8,10-12,26H,4-7H2,1-2H3/t8-,10?,11-,12+,16-/m0/s1
InChIKeyWGPQIBUYJRIARK-OVABPCPFSA-N
MW452.89 g/mol
LogP3.28
Rot. Bonds1

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

1-[(2'S,4S,6'S,7S)-2-chloro-4-hydroxy-2'-methyl-6'-(1-methyl-4,5-dihydrotriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (PubChem CID 167489669) has the molecular formula C17H20ClF3N4O3S and a molecular weight of 452.89 g/mol. Its IUPAC name is 1-[(2'S,4S,6'S,7S)-2-chloro-4-hydroxy-2'-methyl-6'-(1-methyl-4,5-dihydrotriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2'S,4S,6'S,7S)-2-chloro-4-hydroxy-2'-methyl-6'-(1-methyl-4,5-dihydrotriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
PubChem CID167489669
Molecular FormulaC17H20ClF3N4O3S
Molecular Weight452.89 g/mol
Exact Mass452.09
IUPAC Name1-[(2'S,4S,6'S,7S)-2-chloro-4-hydroxy-2'-methyl-6'-(1-methyl-4,5-dihydrotriazol-4-yl)spiro[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](C3CN(C)N=N3)N1C(=O)C(F)(F)F)OC[C@@H](O)c1cc(Cl)sc12
InChIInChI=1S/C17H20ClF3N4O3S/c1-8-4-16(14-9(3-13(18)29-14)12(26)7-28-16)5-11(10-6-24(2)23-22-10)25(8)15(27)17(19,20)21/h3,8,10-12,26H,4-7H2,1-2H3/t8-,10?,11-,12+,16-/m0/s1
InChIKeyWGPQIBUYJRIARK-OVABPCPFSA-N
XLogP3.28
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2'S,4S,6'S,7S)-2-chloro-4-hydroxy-2'-methyl-6'-(1-methyl-4,5-dihydrotriazol-4-yl)spiro[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,4S,6'S,7S)-2-chloro-4-hydroxy-2'-methyl-6'-(1-methyl-4,5-dihydrotriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2'S,4S,6'S,7S)-2-chloro-4-hydroxy-2'-methyl-6'-(1-methyl-4,5-dihydrotriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (CID 167489669) is 1-[(2'S,4S,6'S,7S)-2-chloro-4-hydroxy-2'-methyl-6'-(1-methyl-4,5-dihydrotriazol-4-yl)spiro[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,4S,6'S,7S)-2-chloro-4-hydroxy-2'-methyl-6'-(1-methyl-4,5-dihydrotriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2'S,4S,6'S,7S)-2-chloro-4-hydroxy-2'-methyl-6'-(1-methyl-4,5-dihydrotriazol-4-yl)spiro[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](C3CN(C)N=N3)N1C(=O)C(F)(F)F)OC[C@@H](O)c1cc(Cl)sc12.
What is the InChIKey of 1-[(2'S,4S,6'S,7S)-2-chloro-4-hydroxy-2'-methyl-6'-(1-methyl-4,5-dihydrotriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The InChIKey is WGPQIBUYJRIARK-OVABPCPFSA-N. The full InChI is InChI=1S/C17H20ClF3N4O3S/c1-8-4-16(14-9(3-13(18)29-14)12(26)7-28-16)5-11(10-6-24(2)23-22-10)25(8)15(27)17(19,20)21/h3,8,10-12,26H,4-7H2,1-2H3/t8-,10?,11-,12+,16-/m0/s1.
What are the key properties of 1-[(2'S,4S,6'S,7S)-2-chloro-4-hydroxy-2'-methyl-6'-(1-methyl-4,5-dihydrotriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
1-[(2'S,4S,6'S,7S)-2-chloro-4-hydroxy-2'-methyl-6'-(1-methyl-4,5-dihydrotriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone has a molecular weight of 452.89 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'S,4S,6'S,7S)-2-chloro-4-hydroxy-2'-methyl-6'-(1-methyl-4,5-dihydrotriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 167489669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).