(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis((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);2,2,2-trifluoroethanamine

C78H68Br3F9N6O16 — CID 158113571

About (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis((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);2,2,2-trifluoroethanamine

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis((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);2,2,2-trifluoroethanamine (PubChem CID 158113571) has the molecular formula C78H68Br3F9N6O16 and a molecular weight of 1756.12 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis((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);2,2,2-trifluoroethanamine.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis((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);2,2,2-trifluoroethanamine
• PubChem CID: 158113571
• Molecular Formula: C78H68Br3F9N6O16
• Molecular Weight: 1756.12 g/mol
• Exact Mass: 1752.21
• IUPAC Name: (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis((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);2,2,2-trifluoroethanamine
• 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](C(=O)NCC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.NCC(F)(F)F
• InChI: InChI=1S/2C26H22BrF3N2O5.C24H20BrNO6.C2H4F3N/c2*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;1-31-16-11-26-12-17-20(16)23(30)21(27)18(22(28)29)19(13-5-3-2-4-6-13)24(23,32-17)14-7-9-15(25)10-8-14;3-2(4,5)1-6/h2*2-12,19-20,22,33,35H,13H2,1H3,(H,32,34);2-12,18-19,21,27,30H,1H3,(H,28,29);1,6H2/t2*19-,20-,22-,25+,26+;18-,19-,21-,23+,24+;/m111./s1
• InChIKey: FQSPWJLDGIDXSU-PJPHRYKMSA-N
• XLogP: 11.26
• TPSA: 336.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1756.12
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis((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);2,2,2-trifluoroethanamine?

The IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis((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);2,2,2-trifluoroethanamine (CID 158113571) is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis((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);2,2,2-trifluoroethanamine.

What is the SMILES notation for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis((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);2,2,2-trifluoroethanamine?

The canonical SMILES for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis((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);2,2,2-trifluoroethanamine 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](C(=O)NCC(F)(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.NCC(F)(F)F.

What is the InChIKey of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis((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);2,2,2-trifluoroethanamine?

The InChIKey is FQSPWJLDGIDXSU-PJPHRYKMSA-N. The full InChI is InChI=1S/2C26H22BrF3N2O5.C24H20BrNO6.C2H4F3N/c2*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;1-31-16-11-26-12-17-20(16)23(30)21(27)18(22(28)29)19(13-5-3-2-4-6-13)24(23,32-17)14-7-9-15(25)10-8-14;3-2(4,5)1-6/h2*2-12,19-20,22,33,35H,13H2,1H3,(H,32,34);2-12,18-19,21,27,30H,1H3,(H,28,29);1,6H2/t2*19-,20-,22-,25+,26+;18-,19-,21-,23+,24+;/m111./s1.

What are the key properties of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis((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);2,2,2-trifluoroethanamine?

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis((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);2,2,2-trifluoroethanamine has a molecular weight of 1756.12 g/mol, XLogP of 11.26, 14 rotatable bonds, 10 hydrogen bond donors, and 19 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-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis((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);2,2,2-trifluoroethanamine is sourced from PubChem (CID 158113571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).