1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid

C21H30F3N3O6S — CID 171695274

About 1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid

1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid (PubChem CID 171695274) has the molecular formula C21H30F3N3O6S and a molecular weight of 509.55 g/mol. Its IUPAC name is 1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 171695274
• Molecular Formula: C21H30F3N3O6S
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.18
• IUPAC Name: 1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(c1ccccn1)N1CCC2(CC1)COC(CN1CCC(O)CC1)C2
• InChI: InChI=1S/C19H29N3O4S.C2HF3O2/c23-16-4-9-21(10-5-16)14-17-13-19(15-26-17)6-11-22(12-7-19)27(24,25)18-3-1-2-8-20-18;3-2(4,5)1(6)7/h1-3,8,16-17,23H,4-7,9-15H2;(H,6,7)
• InChIKey: UCNPUCNGCCLKNZ-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid (CID 171695274) is 1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccccn1)N1CCC2(CC1)COC(CN1CCC(O)CC1)C2.

What is the InChIKey of 1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid?

The InChIKey is UCNPUCNGCCLKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S.C2HF3O2/c23-16-4-9-21(10-5-16)14-17-13-19(15-26-17)6-11-22(12-7-19)27(24,25)18-3-1-2-8-20-18;3-2(4,5)1(6)7/h1-3,8,16-17,23H,4-7,9-15H2;(H,6,7).

What are the key properties of 1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid?

1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid has a molecular weight of 509.55 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).