6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

C26H30FN3O6S — CID 91909315

About 6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 91909315) has the molecular formula C26H30FN3O6S and a molecular weight of 531.61 g/mol. Its IUPAC name is 6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
• PubChem CID: 91909315
• Molecular Formula: C26H30FN3O6S
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.18
• IUPAC Name: 6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
• SMILES: Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCC(CCOc5ccccc5F)C4)CC3)ccc21
• InChI: InChI=1S/C26H30FN3O6S/c1-28-22-7-6-20(16-24(22)36-26(28)32)37(33,34)30-13-9-19(10-14-30)25(31)29-12-8-18(17-29)11-15-35-23-5-3-2-4-21(23)27/h2-7,16,18-19H,8-15,17H2,1H3
• InChIKey: HGVHCSYROCOCOD-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 102.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?

The IUPAC name of 6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 91909315) is 6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

What is the SMILES notation for 6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?

The canonical SMILES for 6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCC(CCOc5ccccc5F)C4)CC3)ccc21.

What is the InChIKey of 6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?

The InChIKey is HGVHCSYROCOCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O6S/c1-28-22-7-6-20(16-24(22)36-26(28)32)37(33,34)30-13-9-19(10-14-30)25(31)29-12-8-18(17-29)11-15-35-23-5-3-2-4-21(23)27/h2-7,16,18-19H,8-15,17H2,1H3.

What are the key properties of 6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?

6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 531.61 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 91909315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).