3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane

C25H29F3N2O4S — CID 118456547

About 3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane

3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane (PubChem CID 118456547) has the molecular formula C25H29F3N2O4S and a molecular weight of 510.58 g/mol. Its IUPAC name is 3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane.

Molecular Properties

• Compound Name: 3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane
• PubChem CID: 118456547
• Molecular Formula: C25H29F3N2O4S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.18
• IUPAC Name: 3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane
• SMILES: CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cccc(C3OCC34CCNCC4)n2)C1
• InChI: InChI=1S/C25H29F3N2O4S/c1-23(35(31,32)18-5-2-4-17(14-18)25(26,27)28)10-13-33-21(15-23)19-6-3-7-20(30-19)22-24(16-34-22)8-11-29-12-9-24/h2-7,14,21-22,29H,8-13,15-16H2,1H3
• InChIKey: RPJGNBAQONAVTA-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane?

The IUPAC name of 3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane (CID 118456547) is 3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane.

What is the SMILES notation for 3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane?

The canonical SMILES for 3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cccc(C3OCC34CCNCC4)n2)C1.

What is the InChIKey of 3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane?

The InChIKey is RPJGNBAQONAVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4S/c1-23(35(31,32)18-5-2-4-17(14-18)25(26,27)28)10-13-33-21(15-23)19-6-3-7-20(30-19)22-24(16-34-22)8-11-29-12-9-24/h2-7,14,21-22,29H,8-13,15-16H2,1H3.

What are the key properties of 3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane?

3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane has a molecular weight of 510.58 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane is sourced from PubChem (CID 118456547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).