1-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propan-2-ol

C20H26F3N3O3S — CID 169140508

About 1-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propan-2-ol

1-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propan-2-ol (PubChem CID 169140508) has the molecular formula C20H26F3N3O3S and a molecular weight of 445.51 g/mol. Its IUPAC name is 1-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propan-2-ol
• PubChem CID: 169140508
• Molecular Formula: C20H26F3N3O3S
• Molecular Weight: 445.51 g/mol
• Exact Mass: 445.16
• IUPAC Name: 1-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propan-2-ol
• SMILES: CC(O)Cn1cc(CN2CCC3(CC2)OCCc2c3sc(C(F)(F)F)c2CO)cn1
• InChI: InChI=1S/C20H26F3N3O3S/c1-13(28)9-26-11-14(8-24-26)10-25-5-3-19(4-6-25)17-15(2-7-29-19)16(12-27)18(30-17)20(21,22)23/h8,11,13,27-28H,2-7,9-10,12H2,1H3
• InChIKey: PPVKUVNMFBUOQE-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 70.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.51
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propan-2-ol?

The IUPAC name of 1-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propan-2-ol (CID 169140508) is 1-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propan-2-ol.

What is the SMILES notation for 1-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propan-2-ol?

The canonical SMILES for 1-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propan-2-ol is CC(O)Cn1cc(CN2CCC3(CC2)OCCc2c3sc(C(F)(F)F)c2CO)cn1.

What is the InChIKey of 1-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propan-2-ol?

The InChIKey is PPVKUVNMFBUOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3S/c1-13(28)9-26-11-14(8-24-26)10-25-5-3-19(4-6-25)17-15(2-7-29-19)16(12-27)18(30-17)20(21,22)23/h8,11,13,27-28H,2-7,9-10,12H2,1H3.

What are the key properties of 1-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propan-2-ol?

1-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propan-2-ol has a molecular weight of 445.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 169140508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).