1-[4-[[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-1-yl]ethanone

C34H33F10N3O5S — CID 144882417

About 1-[4-[[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-1-yl]ethanone

1-[4-[[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-1-yl]ethanone (PubChem CID 144882417) has the molecular formula C34H33F10N3O5S and a molecular weight of 785.70 g/mol. Its IUPAC name is 1-[4-[[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-1-yl]ethanone
• PubChem CID: 144882417
• Molecular Formula: C34H33F10N3O5S
• Molecular Weight: 785.70 g/mol
• Exact Mass: 785.20
• IUPAC Name: 1-[4-[[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C(O)N2CC[C@](c3ccc(C(OCc4ccccc4C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C34H33F10N3O5S/c1-22(48)45-16-18-46(19-17-45)29(49)47-15-14-30(21-47,53(50,51)27-12-10-26(35)11-13-27)24-6-8-25(9-7-24)31(33(39,40)41,34(42,43)44)52-20-23-4-2-3-5-28(23)32(36,37)38/h2-13,29,49H,14-21H2,1H3/t29?,30-/m0/s1
• InChIKey: OFUONDATPJHZAT-ZSXSBBPPSA-N
• XLogP: 6.20
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.70
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-1-yl]ethanone (CID 144882417) is 1-[4-[[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-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-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(O)N2CC[C@](c3ccc(C(OCc4ccccc4C(F)(F)F)(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-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-1-yl]ethanone?

The InChIKey is OFUONDATPJHZAT-ZSXSBBPPSA-N. The full InChI is InChI=1S/C34H33F10N3O5S/c1-22(48)45-16-18-46(19-17-45)29(49)47-15-14-30(21-47,53(50,51)27-12-10-26(35)11-13-27)24-6-8-25(9-7-24)31(33(39,40)41,34(42,43)44)52-20-23-4-2-3-5-28(23)32(36,37)38/h2-13,29,49H,14-21H2,1H3/t29?,30-/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-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-1-yl]ethanone?

1-[4-[[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-1-yl]ethanone has a molecular weight of 785.70 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidin-1-yl]-hydroxymethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 144882417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).