(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methane

C56H56BrF6N5O8 — CID 159490845

About (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methane

(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methane (PubChem CID 159490845) has the molecular formula C56H56BrF6N5O8 and a molecular weight of 1120.98 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methane.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methane
• PubChem CID: 159490845
• Molecular Formula: C56H56BrF6N5O8
• Molecular Weight: 1120.98 g/mol
• Exact Mass: 1119.32
• IUPAC Name: (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methane
• SMILES: C.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)CC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)CC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
• InChI: InChI=1S/C28H26F3N3O4.C27H26BrF3N2O4.CH4/c1-34(16-26(29,30)31)15-20-23(18-6-4-3-5-7-18)28(19-10-8-17(12-32)9-11-19)27(36,25(20)35)24-21(37-2)13-33-14-22(24)38-28;1-33(15-25(29,30)31)14-19-22(16-6-4-3-5-7-16)27(17-8-10-18(28)11-9-17)26(35,24(19)34)23-20(36-2)12-32-13-21(23)37-27;/h3-11,13-14,20,23,25,35-36H,15-16H2,1-2H3;3-13,19,22,24,34-35H,14-15H2,1-2H3;1H4/t20-,23-,25-,27+,28+;19-,22-,24-,26+,27+;/m11./s1
• InChIKey: LYEBUWHDPBYCHL-XJOWRSQGSA-N
• XLogP: 8.94
• TPSA: 173.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.98
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methane?

The IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methane (CID 159490845) is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methane.

What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methane?

The canonical SMILES for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methane is C.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)CC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)CC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.

What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methane?

The InChIKey is LYEBUWHDPBYCHL-XJOWRSQGSA-N. The full InChI is InChI=1S/C28H26F3N3O4.C27H26BrF3N2O4.CH4/c1-34(16-26(29,30)31)15-20-23(18-6-4-3-5-7-18)28(19-10-8-17(12-32)9-11-19)27(36,25(20)35)24-21(37-2)13-33-14-22(24)38-28;1-33(15-25(29,30)31)14-19-22(16-6-4-3-5-7-16)27(17-8-10-18(28)11-9-17)26(35,24(19)34)23-20(36-2)12-32-13-21(23)37-27;/h3-11,13-14,20,23,25,35-36H,15-16H2,1-2H3;3-13,19,22,24,34-35H,14-15H2,1-2H3;1H4/t20-,23-,25-,27+,28+;19-,22-,24-,26+,27+;/m11./s1.

What are the key properties of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methane?

(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methane has a molecular weight of 1120.98 g/mol, XLogP of 8.94, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methane is sourced from PubChem (CID 159490845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).