(2'S,4R)-7-methoxy-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C19H24F3N3O2S — CID 170139050

About (2'S,4R)-7-methoxy-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

(2'S,4R)-7-methoxy-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 170139050) has the molecular formula C19H24F3N3O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is (2'S,4R)-7-methoxy-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

• Compound Name: (2'S,4R)-7-methoxy-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
• PubChem CID: 170139050
• Molecular Formula: C19H24F3N3O2S
• Molecular Weight: 415.48 g/mol
• Exact Mass: 415.15
• IUPAC Name: (2'S,4R)-7-methoxy-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
• SMILES: COC1CO[C@@]2(CCN(Cc3cnn(C)c3)[C@@H](C)C2)c2cc(C(F)(F)F)sc21
• InChI: InChI=1S/C19H24F3N3O2S/c1-12-7-18(4-5-25(12)10-13-8-23-24(2)9-13)14-6-16(19(20,21)22)28-17(14)15(26-3)11-27-18/h6,8-9,12,15H,4-5,7,10-11H2,1-3H3/t12-,15?,18+/m0/s1
• InChIKey: CCYCYRPPAGSOHA-UPQUWCEISA-N
• XLogP: 4.10
• TPSA: 39.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.48
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2'S,4R)-7-methoxy-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 170139050) is (2'S,4R)-7-methoxy-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

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

The canonical SMILES for (2'S,4R)-7-methoxy-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is COC1CO[C@@]2(CCN(Cc3cnn(C)c3)[C@@H](C)C2)c2cc(C(F)(F)F)sc21.

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

The InChIKey is CCYCYRPPAGSOHA-UPQUWCEISA-N. The full InChI is InChI=1S/C19H24F3N3O2S/c1-12-7-18(4-5-25(12)10-13-8-23-24(2)9-13)14-6-16(19(20,21)22)28-17(14)15(26-3)11-27-18/h6,8-9,12,15H,4-5,7,10-11H2,1-3H3/t12-,15?,18+/m0/s1.

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

(2'S,4R)-7-methoxy-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 415.48 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,4R)-7-methoxy-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 170139050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).