3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C24H33F6N3O7S — CID 155867730

About 3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155867730) has the molecular formula C24H33F6N3O7S and a molecular weight of 621.60 g/mol. Its IUPAC name is 3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155867730
• Molecular Formula: C24H33F6N3O7S
• Molecular Weight: 621.60 g/mol
• Exact Mass: 621.19
• IUPAC Name: 3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC1CCCN(CC2CC3(CCN(S(=O)(=O)c4ccccn4)CC3)CO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H31N3O3S.2C2HF3O2/c1-17-5-4-10-22(14-17)15-18-13-20(16-26-18)7-11-23(12-8-20)27(24,25)19-6-2-3-9-21-19;2*3-2(4,5)1(6)7/h2-3,6,9,17-18H,4-5,7-8,10-16H2,1H3;2*(H,6,7)
• InChIKey: YYWJTYPHRVJNQT-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 137.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.60
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155867730) is 3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CC1CCCN(CC2CC3(CCN(S(=O)(=O)c4ccccn4)CC3)CO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YYWJTYPHRVJNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.2C2HF3O2/c1-17-5-4-10-22(14-17)15-18-13-20(16-26-18)7-11-23(12-8-20)27(24,25)19-6-2-3-9-21-19;2*3-2(4,5)1(6)7/h2-3,6,9,17-18H,4-5,7-8,10-16H2,1H3;2*(H,6,7).

What are the key properties of 3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 621.60 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-methylpiperidin-1-yl)methyl]-8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155867730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).