1-[(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-methylsulfonylpropoxy)-6-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethenol;1-[2-[[5-[4-fluoro-3-[[(2S,3S,4R)-3-(1-hydroxyethenyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]ethoxy]-2-methylpropan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[[5-[4-fluoro-3-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]-2-methylbutan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone

C206H213F15N10O31S3 — CID 159725701

About 1-[(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-methylsulfonylpropoxy)-6-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethenol;1-[2-[[5-[4-fluoro-3-[[(2S,3S,4R)-3-(1-hydroxyethenyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]ethoxy]-2-methylpropan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[[5-[4-fluoro-3-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]-2-methylbutan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone

1-[(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-methylsulfonylpropoxy)-6-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethenol;1-[2-[[5-[4-fluoro-3-[[(2S,3S,4R)-3-(1-hydroxyethenyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]ethoxy]-2-methylpropan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[[5-[4-fluoro-3-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]-2-methylbutan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone (PubChem CID 159725701) has the molecular formula C206H213F15N10O31S3 and a molecular weight of 3706.18 g/mol. Its IUPAC name is 1-[(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-methylsulfonylpropoxy)-6-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethenol;1-[2-[[5-[4-fluoro-3-[[(2S,3S,4R)-3-(1-hydroxyethenyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]ethoxy]-2-methylpropan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[[5-[4-fluoro-3-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]-2-methylbutan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-methylsulfonylpropoxy)-6-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethenol;1-[2-[[5-[4-fluoro-3-[[(2S,3S,4R)-3-(1-hydroxyethenyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]ethoxy]-2-methylpropan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[[5-[4-fluoro-3-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]-2-methylbutan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
• PubChem CID: 159725701
• Molecular Formula: C206H213F15N10O31S3
• Molecular Weight: 3706.18 g/mol
• Exact Mass: 3703.43
• IUPAC Name: 1-[(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-methylsulfonylpropoxy)-6-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethenol;1-[2-[[5-[4-fluoro-3-[[(2S,3S,4R)-3-(1-hydroxyethenyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]ethoxy]-2-methylpropan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[[5-[4-fluoro-3-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]-2-methylbutan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
• SMILES: C=C(O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5c(F)cc(OCCCS(C)(=O)=O)cc5C(F)(F)F)ccc4F)ncc3[C@@H]21.C=C(O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5ccc(OCCOCC(C)(C)O)nc5C)ccc4F)ncc3[C@@H]21.CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5ccc(OCCCC(C)(C)O)nc5C)ccc4F)ncc3[C@@H]21.CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5ccc(OCCCS(C)(=O)=O)cc5C(F)(F)F)ccc4F)ncc3[C@@H]21.CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cccc(-c5c(C)cc(OCCCS(C)(=O)=O)cc5C)c4)ncc3[C@@H]21.CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cccc(-c5ccc(OCCC(C)(C)O)cc5C(F)(F)F)c4)ncc3[C@@H]21.Cc1nc(OCCC(C)(C)O)ccc1-c1ccc(F)c(COc2cc3c(cn2)[C@@H]2[C@@H](C)[C@@H]2C3)c1
• InChI: InChI=1S/C30H30F3NO4.C30H33FN2O5.C30H33FN2O4.C30H33NO5S.C29H26F5NO5S.C29H27F4NO5S.C28H31FN2O3/c1-17(35)27-23-12-20-13-26(34-15-24(20)28(23)27)38-16-18-5-4-6-19(11-18)22-8-7-21(14-25(22)30(31,32)33)37-10-9-29(2,3)36;1-17-22(6-8-26(33-17)37-10-9-36-16-30(3,4)35)19-5-7-25(31)21(11-19)15-38-27-13-20-12-23-28(18(2)34)29(23)24(20)14-32-27;1-17-22(7-9-26(33-17)36-11-5-10-30(3,4)35)19-6-8-25(31)21(12-19)16-37-27-14-20-13-23-28(18(2)34)29(23)24(20)15-32-27;1-18-11-24(35-9-6-10-37(4,33)34)12-19(2)28(18)22-8-5-7-21(13-22)17-36-27-15-23-14-25-29(20(3)32)30(25)26(23)16-31-27;1-15(36)26-20-9-17-10-25(35-13-21(17)28(20)26)40-14-18-8-16(4-5-23(18)30)27-22(29(32,33)34)11-19(12-24(27)31)39-6-3-7-41(2,37)38;1-16(35)27-22-11-18-12-26(34-14-23(18)28(22)27)39-15-19-10-17(4-7-25(19)30)21-6-5-20(13-24(21)29(31,32)33)38-8-3-9-40(2,36)37;1-16-22-12-19-13-26(30-14-23(19)27(16)22)34-15-20-11-18(5-7-24(20)29)21-6-8-25(31-17(21)2)33-10-9-28(3,4)32/h4-8,11,13-15,23,27-28,36H,9-10,12,16H2,1-3H3;5-8,11,13-14,23,28-29,34-35H,2,9-10,12,15-16H2,1,3-4H3;6-9,12,14-15,23,28-29,35H,5,10-11,13,16H2,1-4H3;5,7-8,11-13,15-16,25,29-30H,6,9-10,14,17H2,1-4H3;4-5,8,10-13,20,26,28,36H,1,3,6-7,9,14H2,2H3;4-7,10,12-14,22,27-28H,3,8-9,11,15H2,1-2H3;5-8,11,13-14,16,22,27,32H,9-10,12,15H2,1-4H3/t23-,27-,28+;2*23-,28-,29+;25-,29-,30+;20-,26-,28+;22-,27-,28+;16-,22-,27+/m0000000/s1
• InChIKey: NAPHOCJPESDALM-AUGLPBMASA-N
• XLogP: 40.25
• TPSA: 559.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 68
• Heavy Atoms: 265
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3706.18
LogP ≤ 5	40.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-methylsulfonylpropoxy)-6-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethenol;1-[2-[[5-[4-fluoro-3-[[(2S,3S,4R)-3-(1-hydroxyethenyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]ethoxy]-2-methylpropan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[[5-[4-fluoro-3-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]-2-methylbutan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?

The IUPAC name of 1-[(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-methylsulfonylpropoxy)-6-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethenol;1-[2-[[5-[4-fluoro-3-[[(2S,3S,4R)-3-(1-hydroxyethenyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]ethoxy]-2-methylpropan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[[5-[4-fluoro-3-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]-2-methylbutan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone (CID 159725701) is 1-[(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-methylsulfonylpropoxy)-6-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethenol;1-[2-[[5-[4-fluoro-3-[[(2S,3S,4R)-3-(1-hydroxyethenyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]ethoxy]-2-methylpropan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[[5-[4-fluoro-3-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]-2-methylbutan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone.

What is the SMILES notation for 1-[(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-methylsulfonylpropoxy)-6-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethenol;1-[2-[[5-[4-fluoro-3-[[(2S,3S,4R)-3-(1-hydroxyethenyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]ethoxy]-2-methylpropan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[[5-[4-fluoro-3-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]-2-methylbutan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?

The canonical SMILES for 1-[(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-methylsulfonylpropoxy)-6-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethenol;1-[2-[[5-[4-fluoro-3-[[(2S,3S,4R)-3-(1-hydroxyethenyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]ethoxy]-2-methylpropan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[[5-[4-fluoro-3-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]-2-methylbutan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone is C=C(O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5c(F)cc(OCCCS(C)(=O)=O)cc5C(F)(F)F)ccc4F)ncc3[C@@H]21.C=C(O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5ccc(OCCOCC(C)(C)O)nc5C)ccc4F)ncc3[C@@H]21.CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5ccc(OCCCC(C)(C)O)nc5C)ccc4F)ncc3[C@@H]21.CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5ccc(OCCCS(C)(=O)=O)cc5C(F)(F)F)ccc4F)ncc3[C@@H]21.CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cccc(-c5c(C)cc(OCCCS(C)(=O)=O)cc5C)c4)ncc3[C@@H]21.CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cccc(-c5ccc(OCCC(C)(C)O)cc5C(F)(F)F)c4)ncc3[C@@H]21.Cc1nc(OCCC(C)(C)O)ccc1-c1ccc(F)c(COc2cc3c(cn2)[C@@H]2[C@@H](C)[C@@H]2C3)c1.

What is the InChIKey of 1-[(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-methylsulfonylpropoxy)-6-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethenol;1-[2-[[5-[4-fluoro-3-[[(2S,3S,4R)-3-(1-hydroxyethenyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]ethoxy]-2-methylpropan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[[5-[4-fluoro-3-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]-2-methylbutan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?

The InChIKey is NAPHOCJPESDALM-AUGLPBMASA-N. The full InChI is InChI=1S/C30H30F3NO4.C30H33FN2O5.C30H33FN2O4.C30H33NO5S.C29H26F5NO5S.C29H27F4NO5S.C28H31FN2O3/c1-17(35)27-23-12-20-13-26(34-15-24(20)28(23)27)38-16-18-5-4-6-19(11-18)22-8-7-21(14-25(22)30(31,32)33)37-10-9-29(2,3)36;1-17-22(6-8-26(33-17)37-10-9-36-16-30(3,4)35)19-5-7-25(31)21(11-19)15-38-27-13-20-12-23-28(18(2)34)29(23)24(20)14-32-27;1-17-22(7-9-26(33-17)36-11-5-10-30(3,4)35)19-6-8-25(31)21(12-19)16-37-27-14-20-13-23-28(18(2)34)29(23)24(20)15-32-27;1-18-11-24(35-9-6-10-37(4,33)34)12-19(2)28(18)22-8-5-7-21(13-22)17-36-27-15-23-14-25-29(20(3)32)30(25)26(23)16-31-27;1-15(36)26-20-9-17-10-25(35-13-21(17)28(20)26)40-14-18-8-16(4-5-23(18)30)27-22(29(32,33)34)11-19(12-24(27)31)39-6-3-7-41(2,37)38;1-16(35)27-22-11-18-12-26(34-14-23(18)28(22)27)39-15-19-10-17(4-7-25(19)30)21-6-5-20(13-24(21)29(31,32)33)38-8-3-9-40(2,36)37;1-16-22-12-19-13-26(30-14-23(19)27(16)22)34-15-20-11-18(5-7-24(20)29)21-6-8-25(31-17(21)2)33-10-9-28(3,4)32/h4-8,11,13-15,23,27-28,36H,9-10,12,16H2,1-3H3;5-8,11,13-14,23,28-29,34-35H,2,9-10,12,15-16H2,1,3-4H3;6-9,12,14-15,23,28-29,35H,5,10-11,13,16H2,1-4H3;5,7-8,11-13,15-16,25,29-30H,6,9-10,14,17H2,1-4H3;4-5,8,10-13,20,26,28,36H,1,3,6-7,9,14H2,2H3;4-7,10,12-14,22,27-28H,3,8-9,11,15H2,1-2H3;5-8,11,13-14,16,22,27,32H,9-10,12,15H2,1-4H3/t23-,27-,28+;2*23-,28-,29+;25-,29-,30+;20-,26-,28+;22-,27-,28+;16-,22-,27+/m0000000/s1.

What are the key properties of 1-[(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-methylsulfonylpropoxy)-6-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethenol;1-[2-[[5-[4-fluoro-3-[[(2S,3S,4R)-3-(1-hydroxyethenyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]ethoxy]-2-methylpropan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[[5-[4-fluoro-3-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]-2-methylbutan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?

1-[(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-methylsulfonylpropoxy)-6-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethenol;1-[2-[[5-[4-fluoro-3-[[(2S,3S,4R)-3-(1-hydroxyethenyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]ethoxy]-2-methylpropan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[[5-[4-fluoro-3-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]-2-methylbutan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone has a molecular weight of 3706.18 g/mol, XLogP of 40.25, 68 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-methylsulfonylpropoxy)-6-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethenol;1-[2-[[5-[4-fluoro-3-[[(2S,3S,4R)-3-(1-hydroxyethenyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]ethoxy]-2-methylpropan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[[5-[4-fluoro-3-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]-2-methylbutan-2-ol;1-[(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[3-[4-(3-hydroxy-3-methylbutoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone is sourced from PubChem (CID 159725701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).