1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanol

C19H22ClF3N4O2S — CID 167024184

About 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanol

1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanol (PubChem CID 167024184) has the molecular formula C19H22ClF3N4O2S and a molecular weight of 462.93 g/mol. Its IUPAC name is 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanol.

Molecular Properties

• Compound Name: 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanol
• PubChem CID: 167024184
• Molecular Formula: C19H22ClF3N4O2S
• Molecular Weight: 462.93 g/mol
• Exact Mass: 462.11
• IUPAC Name: 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanol
• SMILES: Cn1cc([C@@H]2C[C@]3(C[C@H](C4CC4)N2C(O)C(F)(F)F)OCCc2cc(Cl)sc23)nn1
• InChI: InChI=1S/C19H22ClF3N4O2S/c1-26-9-12(24-25-26)14-8-18(16-11(4-5-29-18)6-15(20)30-16)7-13(10-2-3-10)27(14)17(28)19(21,22)23/h6,9-10,13-14,17,28H,2-5,7-8H2,1H3/t13-,14+,17?,18+/m1/s1
• InChIKey: SLCODDFWRISKBV-JWISNHSZSA-N
• XLogP: 3.79
• TPSA: 63.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.93
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanol?

The IUPAC name of 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanol (CID 167024184) is 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanol.

What is the SMILES notation for 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanol?

The canonical SMILES for 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanol is Cn1cc([C@@H]2C[C@]3(C[C@H](C4CC4)N2C(O)C(F)(F)F)OCCc2cc(Cl)sc23)nn1.

What is the InChIKey of 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanol?

The InChIKey is SLCODDFWRISKBV-JWISNHSZSA-N. The full InChI is InChI=1S/C19H22ClF3N4O2S/c1-26-9-12(24-25-26)14-8-18(16-11(4-5-29-18)6-15(20)30-16)7-13(10-2-3-10)27(14)17(28)19(21,22)23/h6,9-10,13-14,17,28H,2-5,7-8H2,1H3/t13-,14+,17?,18+/m1/s1.

What are the key properties of 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanol?

1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanol has a molecular weight of 462.93 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2'R,6'S,7S)-2-chloro-2'-cyclopropyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 167024184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).