1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid

C23H31F3N2O8S — CID 154300447

About 1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid

1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 154300447) has the molecular formula C23H31F3N2O8S and a molecular weight of 552.57 g/mol. Its IUPAC name is 1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
• PubChem CID: 154300447
• Molecular Formula: C23H31F3N2O8S
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.18
• IUPAC Name: 1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
• SMILES: O=C(O)C1(S(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)CCN(OC2CCCCO2)CC1
• InChI: InChI=1S/C23H31F3N2O8S/c24-23(25,26)35-19-6-4-17(5-7-19)34-18-8-12-28(13-9-18)37(31,32)22(21(29)30)10-14-27(15-11-22)36-20-3-1-2-16-33-20/h4-7,18,20H,1-3,8-16H2,(H,29,30)
• InChIKey: HMZAIGBUMLBJKZ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid?

The IUPAC name of 1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid (CID 154300447) is 1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid is O=C(O)C1(S(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)CCN(OC2CCCCO2)CC1.

What is the InChIKey of 1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid?

The InChIKey is HMZAIGBUMLBJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O8S/c24-23(25,26)35-19-6-4-17(5-7-19)34-18-8-12-28(13-9-18)37(31,32)22(21(29)30)10-14-27(15-11-22)36-20-3-1-2-16-33-20/h4-7,18,20H,1-3,8-16H2,(H,29,30).

What are the key properties of 1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid?

1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 552.57 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 154300447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).