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

C81H71F15N6O16 — CID 158033954

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

2,2-difluoroethanamine;bis((2S,3R,4R,5S,6R)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide);(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid (PubChem CID 158033954) has the molecular formula C81H71F15N6O16 and a molecular weight of 1669.45 g/mol. Its IUPAC name is 2,2-difluoroethanamine;bis((2S,3R,4R,5S,6R)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide);(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid.

Molecular Properties

• Compound Name: 2,2-difluoroethanamine;bis((2S,3R,4R,5S,6R)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide);(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
• PubChem CID: 158033954
• Molecular Formula: C81H71F15N6O16
• Molecular Weight: 1669.45 g/mol
• Exact Mass: 1668.47
• IUPAC Name: 2,2-difluoroethanamine;bis((2S,3R,4R,5S,6R)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide);(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
• SMILES: COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)NCC(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)NCC(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.NCC(F)F
• InChI: InChI=1S/2C27H23F5N2O5.C25H20F3NO6.C2H5F2N/c2*1-38-17-11-33-12-18-22(17)25(37)23(35)20(24(36)34-13-19(28)29)21(14-5-3-2-4-6-14)26(25,39-18)15-7-9-16(10-8-15)27(30,31)32;1-34-16-11-29-12-17-20(16)23(33)21(30)18(22(31)32)19(13-5-3-2-4-6-13)24(23,35-17)14-7-9-15(10-8-14)25(26,27)28;3-2(4)1-5/h2*2-12,19-21,23,35,37H,13H2,1H3,(H,34,36);2-12,18-19,21,30,33H,1H3,(H,31,32);2H,1,5H2/t2*20-,21-,23-,25+,26+;18-,19-,21-,23+,24+;/m111./s1
• InChIKey: FHNBDXUXPGBARY-YILHFYBPSA-N
• XLogP: 11.13
• TPSA: 336.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1669.45
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of 2,2-difluoroethanamine;bis((2S,3R,4R,5S,6R)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide);(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid (CID 158033954) is 2,2-difluoroethanamine;bis((2S,3R,4R,5S,6R)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide);(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid.

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

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

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

The InChIKey is FHNBDXUXPGBARY-YILHFYBPSA-N. The full InChI is InChI=1S/2C27H23F5N2O5.C25H20F3NO6.C2H5F2N/c2*1-38-17-11-33-12-18-22(17)25(37)23(35)20(24(36)34-13-19(28)29)21(14-5-3-2-4-6-14)26(25,39-18)15-7-9-16(10-8-15)27(30,31)32;1-34-16-11-29-12-17-20(16)23(33)21(30)18(22(31)32)19(13-5-3-2-4-6-13)24(23,35-17)14-7-9-15(10-8-14)25(26,27)28;3-2(4)1-5/h2*2-12,19-21,23,35,37H,13H2,1H3,(H,34,36);2-12,18-19,21,30,33H,1H3,(H,31,32);2H,1,5H2/t2*20-,21-,23-,25+,26+;18-,19-,21-,23+,24+;/m111./s1.

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

2,2-difluoroethanamine;bis((2S,3R,4R,5S,6R)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide);(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid has a molecular weight of 1669.45 g/mol, XLogP of 11.13, 17 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoroethanamine;bis((2S,3R,4R,5S,6R)-N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide);(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid is sourced from PubChem (CID 158033954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).