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

C106H94Br2F12N10O17 — CID 159797963

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

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile) (PubChem CID 159797963) has the molecular formula C106H94Br2F12N10O17 and a molecular weight of 2167.75 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile).

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile)
• PubChem CID: 159797963
• Molecular Formula: C106H94Br2F12N10O17
• Molecular Weight: 2167.75 g/mol
• Exact Mass: 2164.50
• IUPAC Name: (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile)
• SMILES: COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)NCC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNCC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNCC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNCC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
• InChI: InChI=1S/2C27H24F3N3O4.C26H22BrF3N2O5.C26H24BrF3N2O4/c2*1-36-20-13-32-14-21-23(20)26(35)24(34)19(12-33-15-25(28,29)30)22(17-5-3-2-4-6-17)27(26,37-21)18-9-7-16(11-31)8-10-18;1-36-17-11-31-12-18-21(17)25(35)22(33)19(23(34)32-13-24(28,29)30)20(14-5-3-2-4-6-14)26(25,37-18)15-7-9-16(27)10-8-15;1-35-19-12-31-13-20-22(19)25(34)23(33)18(11-32-14-24(28,29)30)21(15-5-3-2-4-6-15)26(25,36-20)16-7-9-17(27)10-8-16/h2*2-10,13-14,19,22,24,33-35H,12,15H2,1H3;2-12,19-20,22,33,35H,13H2,1H3,(H,32,34);2-10,12-13,18,21,23,32-34H,11,14H2,1H3/t2*19-,22-,24-,26+,27+;19-,20-,22-,25+,26+;18-,21-,23-,25+,26+/m1111/s1
• InChIKey: NJKJTRWHUUKRJH-PZAFFADWSA-N
• XLogP: 14.76
• TPSA: 400.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2167.75
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile) (CID 159797963) is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile).

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

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

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

The InChIKey is NJKJTRWHUUKRJH-PZAFFADWSA-N. The full InChI is InChI=1S/2C27H24F3N3O4.C26H22BrF3N2O5.C26H24BrF3N2O4/c2*1-36-20-13-32-14-21-23(20)26(35)24(34)19(12-33-15-25(28,29)30)22(17-5-3-2-4-6-17)27(26,37-21)18-9-7-16(11-31)8-10-18;1-36-17-11-31-12-18-21(17)25(35)22(33)19(23(34)32-13-24(28,29)30)20(14-5-3-2-4-6-14)26(25,37-18)15-7-9-16(27)10-8-15;1-35-19-12-31-13-20-22(19)25(34)23(33)18(11-32-14-24(28,29)30)21(15-5-3-2-4-6-15)26(25,36-20)16-7-9-17(27)10-8-16/h2*2-10,13-14,19,22,24,33-35H,12,15H2,1H3;2-12,19-20,22,33,35H,13H2,1H3,(H,32,34);2-10,12-13,18,21,23,32-34H,11,14H2,1H3/t2*19-,22-,24-,26+,27+;19-,20-,22-,25+,26+;18-,21-,23-,25+,26+/m1111/s1.

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

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile) has a molecular weight of 2167.75 g/mol, XLogP of 14.76, 23 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-N-(2,2,2-trifluoroethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-[(2,2,2-trifluoroethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile) is sourced from PubChem (CID 159797963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).