12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide

C27H25F5N4O4 — CID 166862533

About 12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide

12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide (PubChem CID 166862533) has the molecular formula C27H25F5N4O4 and a molecular weight of 564.51 g/mol. Its IUPAC name is 12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide.

Molecular Properties

• Compound Name: 12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
• PubChem CID: 166862533
• Molecular Formula: C27H25F5N4O4
• Molecular Weight: 564.51 g/mol
• Exact Mass: 564.18
• IUPAC Name: 12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
• SMILES: O=C(NCc1c(F)cc(F)cc1F)C1=CN2C(=C(OCc3ccccc3)C1O)C(=O)N1CCC(F)(F)CCN2C1
• InChI: InChI=1S/C27H25F5N4O4/c28-17-10-20(29)18(21(30)11-17)12-33-25(38)19-13-36-22(24(23(19)37)40-14-16-4-2-1-3-5-16)26(39)34-8-6-27(31,32)7-9-35(36)15-34/h1-5,10-11,13,23,37H,6-9,12,14-15H2,(H,33,38)
• InChIKey: YMDVQNYBOVPPQB-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?

The IUPAC name of 12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide (CID 166862533) is 12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide.

What is the SMILES notation for 12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?

The canonical SMILES for 12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide is O=C(NCc1c(F)cc(F)cc1F)C1=CN2C(=C(OCc3ccccc3)C1O)C(=O)N1CCC(F)(F)CCN2C1.

What is the InChIKey of 12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?

The InChIKey is YMDVQNYBOVPPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N4O4/c28-17-10-20(29)18(21(30)11-17)12-33-25(38)19-13-36-22(24(23(19)37)40-14-16-4-2-1-3-5-16)26(39)34-8-6-27(31,32)7-9-35(36)15-34/h1-5,10-11,13,23,37H,6-9,12,14-15H2,(H,33,38).

What are the key properties of 12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?

12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide has a molecular weight of 564.51 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 166862533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).