2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

C27H25F3N2O5 — CID 129138503

About 2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

2,3-dihydroxy-12-methoxy-N,N-dimethyl-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 129138503) has the molecular formula C27H25F3N2O5 and a molecular weight of 514.50 g/mol. Its IUPAC name is 2,3-dihydroxy-12-methoxy-N,N-dimethyl-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: 2,3-dihydroxy-12-methoxy-N,N-dimethyl-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: 129138503
• Molecular Formula: C27H25F3N2O5
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.17
• IUPAC Name: 2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
• SMILES: COc1cncc2c1C1(O)C(O)C(C(=O)N(C)C)C(c3ccccc3)C1(c1ccc(C(F)(F)F)cc1)O2
• InChI: InChI=1S/C27H25F3N2O5/c1-32(2)24(34)20-21(15-7-5-4-6-8-15)26(16-9-11-17(12-10-16)27(28,29)30)25(35,23(20)33)22-18(36-3)13-31-14-19(22)37-26/h4-14,20-21,23,33,35H,1-3H3
• InChIKey: VBRLMBFUZXSVPT-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-12-methoxy-N,N-dimethyl-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 2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (CID 129138503) is 2,3-dihydroxy-12-methoxy-N,N-dimethyl-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 2,3-dihydroxy-12-methoxy-N,N-dimethyl-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 2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is COc1cncc2c1C1(O)C(O)C(C(=O)N(C)C)C(c3ccccc3)C1(c1ccc(C(F)(F)F)cc1)O2.

What is the InChIKey of 2,3-dihydroxy-12-methoxy-N,N-dimethyl-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 VBRLMBFUZXSVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O5/c1-32(2)24(34)20-21(15-7-5-4-6-8-15)26(16-9-11-17(12-10-16)27(28,29)30)25(35,23(20)33)22-18(36-3)13-31-14-19(22)37-26/h4-14,20-21,23,33,35H,1-3H3.

What are the key properties of 2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?

2,3-dihydroxy-12-methoxy-N,N-dimethyl-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 514.50 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxy-12-methoxy-N,N-dimethyl-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 129138503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).