1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

C33H31F7N2O5S — CID 118208066

About 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 118208066) has the molecular formula C33H31F7N2O5S and a molecular weight of 700.67 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
• PubChem CID: 118208066
• Molecular Formula: C33H31F7N2O5S
• Molecular Weight: 700.67 g/mol
• Exact Mass: 700.18
• IUPAC Name: 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(Oc4ccccc4)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C33H31F7N2O5S/c1-22(43)41-18-15-23(16-19-41)29(44)42-20-17-30(21-42,48(45,46)28-13-11-26(34)12-14-28)24-7-9-25(10-8-24)31(32(35,36)37,33(38,39)40)47-27-5-3-2-4-6-27/h2-14,23H,15-21H2,1H3/t30-/m0/s1
• InChIKey: YOEBSRILIHKIJO-PMERELPUSA-N
• XLogP: 6.38
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.67
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 118208066) is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(Oc4ccccc4)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.

What is the InChIKey of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?

The InChIKey is YOEBSRILIHKIJO-PMERELPUSA-N. The full InChI is InChI=1S/C33H31F7N2O5S/c1-22(43)41-18-15-23(16-19-41)29(44)42-20-17-30(21-42,48(45,46)28-13-11-26(34)12-14-28)24-7-9-25(10-8-24)31(32(35,36)37,33(38,39)40)47-27-5-3-2-4-6-27/h2-14,23H,15-21H2,1H3/t30-/m0/s1.

What are the key properties of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?

1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 700.67 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118208066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).