3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C23H27F4N3O5S — CID 171694675

About 3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 171694675) has the molecular formula C23H27F4N3O5S and a molecular weight of 533.54 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
• PubChem CID: 171694675
• Molecular Formula: C23H27F4N3O5S
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.16
• IUPAC Name: 3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1F)N1CCC2(CC1)COCCN(Cc1cccnc1)C2
• InChI: InChI=1S/C21H26FN3O3S.C2HF3O2/c22-19-5-1-2-6-20(19)29(26,27)25-10-7-21(8-11-25)16-24(12-13-28-17-21)15-18-4-3-9-23-14-18;3-2(4,5)1(6)7/h1-6,9,14H,7-8,10-13,15-17H2;(H,6,7)
• InChIKey: PNJGXQKACKKUAX-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 171694675) is 3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1F)N1CCC2(CC1)COCCN(Cc1cccnc1)C2.

What is the InChIKey of 3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The InChIKey is PNJGXQKACKKUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S.C2HF3O2/c22-19-5-1-2-6-20(19)29(26,27)25-10-7-21(8-11-25)16-24(12-13-28-17-21)15-18-4-3-9-23-14-18;3-2(4,5)1(6)7/h1-6,9,14H,7-8,10-13,15-17H2;(H,6,7).

What are the key properties of 3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 533.54 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).