1-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone

C17H16ClF5N4O2S — CID 164725662

IUPAC1-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C17H16ClF5N4O2S/c1-8-4-15(13-9(3-12(18)30-13)16(19,20)7-29-15)5-11(10-6-26(2)25-24-10)27(8)14(28)17(21,22)23/h3,6,8,11H,4-5,7H2,1-2H3/t8-,11-,15-/m0/s1
InChIKeyFURHEKMACXGBQH-CYBUAMNDSA-N
MW470.85 g/mol
LogP4.16
Rot. Bonds1

About 1-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone

1-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (PubChem CID 164725662) has the molecular formula C17H16ClF5N4O2S and a molecular weight of 470.85 g/mol. Its IUPAC name is 1-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
PubChem CID164725662
Molecular FormulaC17H16ClF5N4O2S
Molecular Weight470.85 g/mol
Exact Mass470.06
IUPAC Name1-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C17H16ClF5N4O2S/c1-8-4-15(13-9(3-12(18)30-13)16(19,20)7-29-15)5-11(10-6-26(2)25-24-10)27(8)14(28)17(21,22)23/h3,6,8,11H,4-5,7H2,1-2H3/t8-,11-,15-/m0/s1
InChIKeyFURHEKMACXGBQH-CYBUAMNDSA-N
XLogP4.16
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.85
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[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,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[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-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (CID 164725662) is 1-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[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-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[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-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[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)nn3)N1C(=O)C(F)(F)F)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of 1-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The InChIKey is FURHEKMACXGBQH-CYBUAMNDSA-N. The full InChI is InChI=1S/C17H16ClF5N4O2S/c1-8-4-15(13-9(3-12(18)30-13)16(19,20)7-29-15)5-11(10-6-26(2)25-24-10)27(8)14(28)17(21,22)23/h3,6,8,11H,4-5,7H2,1-2H3/t8-,11-,15-/m0/s1.
What are the key properties of 1-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
1-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone has a molecular weight of 470.85 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 164725662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).