8-[(2-methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C20H27F6N3O7S — CID 118745620

About 8-[(2-methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(2-methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745620) has the molecular formula C20H27F6N3O7S and a molecular weight of 567.51 g/mol. Its IUPAC name is 8-[(2-methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(2-methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745620
• Molecular Formula: C20H27F6N3O7S
• Molecular Weight: 567.51 g/mol
• Exact Mass: 567.15
• IUPAC Name: 8-[(2-methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ncccc1CN1CCC2(CCCN2S(C)(=O)=O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H25N3O3S.2C2HF3O2/c1-22-15-14(5-3-9-17-15)13-18-11-7-16(8-12-18)6-4-10-19(16)23(2,20)21;2*3-2(4,5)1(6)7/h3,5,9H,4,6-8,10-13H2,1-2H3;2*(H,6,7)
• InChIKey: FFWGOWOQMLVRTF-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 137.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.51
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(2-methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118745620) is 8-[(2-methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(2-methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(2-methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COc1ncccc1CN1CCC2(CCCN2S(C)(=O)=O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(2-methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FFWGOWOQMLVRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.2C2HF3O2/c1-22-15-14(5-3-9-17-15)13-18-11-7-16(8-12-18)6-4-10-19(16)23(2,20)21;2*3-2(4,5)1(6)7/h3,5,9H,4,6-8,10-13H2,1-2H3;2*(H,6,7).

What are the key properties of 8-[(2-methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

8-[(2-methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.51 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).