(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

C27H23F5N2O5 — CID 129139360

About (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)-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 (PubChem CID 129139360) has the molecular formula C27H23F5N2O5 and a molecular weight of 550.48 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 129139360
• Molecular Formula: C27H23F5N2O5
• Molecular Weight: 550.48 g/mol
• Exact Mass: 550.15
• IUPAC Name: (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
• 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
• InChI: InChI=1S/C27H23F5N2O5/c1-38-17-11-33-12-18-22(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/h2-12,19-21,23,35,37H,13H2,1H3,(H,34,36)/t20-,21-,23-,25+,26+/m1/s1
• InChIKey: JIBIWHMJMRORSZ-VRFYTPIESA-N
• XLogP: 3.74
• TPSA: 100.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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 (CID 129139360) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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.

What is the InChIKey of (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?

The InChIKey is JIBIWHMJMRORSZ-VRFYTPIESA-N. The full InChI is InChI=1S/C27H23F5N2O5/c1-38-17-11-33-12-18-22(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/h2-12,19-21,23,35,37H,13H2,1H3,(H,34,36)/t20-,21-,23-,25+,26+/m1/s1.

What are the key properties of (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)-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 has a molecular weight of 550.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 129139360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).