[(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methyl acetate

C19H23F3N4O3S — CID 164725560

About [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methyl acetate

[(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methyl acetate (PubChem CID 164725560) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methyl acetate
• PubChem CID: 164725560
• Molecular Formula: C19H23F3N4O3S
• Molecular Weight: 444.48 g/mol
• Exact Mass: 444.14
• IUPAC Name: [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methyl acetate
• SMILES: CC(=O)OCc1c(C(F)(F)F)sc2c1CCOC21C[C@@H](c2cn(C)nn2)N[C@@H](C)C1
• InChI: InChI=1S/C19H23F3N4O3S/c1-10-6-18(7-14(23-10)15-8-26(3)25-24-15)16-12(4-5-29-18)13(9-28-11(2)27)17(30-16)19(20,21)22/h8,10,14,23H,4-7,9H2,1-3H3/t10-,14-,18?/m0/s1
• InChIKey: NZHRJALTXYVVAE-SZCVVDLDSA-N
• XLogP: 3.24
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.48
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methyl acetate (CID 164725560) is [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methyl acetate.

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

The canonical SMILES for [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methyl acetate is CC(=O)OCc1c(C(F)(F)F)sc2c1CCOC21C[C@@H](c2cn(C)nn2)N[C@@H](C)C1.

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

The InChIKey is NZHRJALTXYVVAE-SZCVVDLDSA-N. The full InChI is InChI=1S/C19H23F3N4O3S/c1-10-6-18(7-14(23-10)15-8-26(3)25-24-15)16-12(4-5-29-18)13(9-28-11(2)27)17(30-16)19(20,21)22/h8,10,14,23H,4-7,9H2,1-3H3/t10-,14-,18?/m0/s1.

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

[(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methyl acetate has a molecular weight of 444.48 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methyl acetate is sourced from PubChem (CID 164725560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).