1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane

C84H104F9N3O16S3 — CID 161422230

About 1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane

1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane (PubChem CID 161422230) has the molecular formula C84H104F9N3O16S3 and a molecular weight of 1678.94 g/mol. Its IUPAC name is 1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane.

Molecular Properties

• Compound Name: 1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane
• PubChem CID: 161422230
• Molecular Formula: C84H104F9N3O16S3
• Molecular Weight: 1678.94 g/mol
• Exact Mass: 1677.64
• IUPAC Name: 1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane
• SMILES: C1CCOC1.C=Cc1ccc2c(c1)CC[C@@H](CC(F)(F)F)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(C)=O)c1.CCc1ccc2c(c1)CC[C@@H](CC(F)(F)F)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(C)=O)c1.CCc1ccc2c(c1)CC[C@@H](CC(F)(F)F)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1.[H][H]
• InChI: InChI=1S/C27H32F3NO5S.C27H30F3NO5S.C26H32F3NO5S.C4H8O.H2/c2*1-3-19-4-8-25-21(14-19)5-6-22(16-27(28,29)30)31(25)37(33,34)23-7-9-26(24(15-23)18(2)32)36-17-20-10-12-35-13-11-20;1-2-18-3-7-24-20(13-18)4-5-22(15-26(27,28)29)30(24)36(32,33)23-6-8-25(21(14-23)16-31)35-17-19-9-11-34-12-10-19;1-2-4-5-3-1;/h4,7-9,14-15,20,22H,3,5-6,10-13,16-17H2,1-2H3;3-4,7-9,14-15,20,22H,1,5-6,10-13,16-17H2,2H3;3,6-8,13-14,19,22,31H,2,4-5,9-12,15-17H2,1H3;1-4H2;1H/t3*22-;;/m000../s1
• InChIKey: VWWRKKQCOMVWDW-QDRBYLLBSA-N
• XLogP: 17.57
• TPSA: 231.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1678.94
LogP ≤ 5	17.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane?

The IUPAC name of 1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane (CID 161422230) is 1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane.

What is the SMILES notation for 1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane?

The canonical SMILES for 1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane is C1CCOC1.C=Cc1ccc2c(c1)CC[C@@H](CC(F)(F)F)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(C)=O)c1.CCc1ccc2c(c1)CC[C@@H](CC(F)(F)F)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(C)=O)c1.CCc1ccc2c(c1)CC[C@@H](CC(F)(F)F)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1.[H][H].

What is the InChIKey of 1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane?

The InChIKey is VWWRKKQCOMVWDW-QDRBYLLBSA-N. The full InChI is InChI=1S/C27H32F3NO5S.C27H30F3NO5S.C26H32F3NO5S.C4H8O.H2/c2*1-3-19-4-8-25-21(14-19)5-6-22(16-27(28,29)30)31(25)37(33,34)23-7-9-26(24(15-23)18(2)32)36-17-20-10-12-35-13-11-20;1-2-18-3-7-24-20(13-18)4-5-22(15-26(27,28)29)30(24)36(32,33)23-6-8-25(21(14-23)16-31)35-17-19-9-11-34-12-10-19;1-2-4-5-3-1;/h4,7-9,14-15,20,22H,3,5-6,10-13,16-17H2,1-2H3;3-4,7-9,14-15,20,22H,1,5-6,10-13,16-17H2,2H3;3,6-8,13-14,19,22,31H,2,4-5,9-12,15-17H2,1H3;1-4H2;1H/t3*22-;;/m000../s1.

What are the key properties of 1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane?

1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane has a molecular weight of 1678.94 g/mol, XLogP of 17.57, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane is sourced from PubChem (CID 161422230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).