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

C24H32F3N3O4S — CID 169140219

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

1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclopentan-1-ol (PubChem CID 169140219) has the molecular formula C24H32F3N3O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclopentan-1-ol
• PubChem CID: 169140219
• Molecular Formula: C24H32F3N3O4S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.21
• IUPAC Name: 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclopentan-1-ol
• SMILES: OCc1c(C(F)(F)F)sc2c1CCOC21CCN(Cc2cnn(CC(O)C3(O)CCCC3)c2)CC1
• InChI: InChI=1S/C24H32F3N3O4S/c25-24(26,27)21-18(15-31)17-3-10-34-23(20(17)35-21)6-8-29(9-7-23)12-16-11-28-30(13-16)14-19(32)22(33)4-1-2-5-22/h11,13,19,31-33H,1-10,12,14-15H2
• InChIKey: LOWUJXNPNDQQEG-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 90.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclopentan-1-ol (CID 169140219) is 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclopentan-1-ol.

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

The canonical SMILES for 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclopentan-1-ol is OCc1c(C(F)(F)F)sc2c1CCOC21CCN(Cc2cnn(CC(O)C3(O)CCCC3)c2)CC1.

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

The InChIKey is LOWUJXNPNDQQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O4S/c25-24(26,27)21-18(15-31)17-3-10-34-23(20(17)35-21)6-8-29(9-7-23)12-16-11-28-30(13-16)14-19(32)22(33)4-1-2-5-22/h11,13,19,31-33H,1-10,12,14-15H2.

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

1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclopentan-1-ol has a molecular weight of 515.60 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclopentan-1-ol is sourced from PubChem (CID 169140219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).