12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide

C22H21F3N4O3 — CID 59158278

About 12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide

12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (PubChem CID 59158278) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
• PubChem CID: 59158278
• Molecular Formula: C22H21F3N4O3
• Molecular Weight: 446.43 g/mol
• Exact Mass: 446.16
• IUPAC Name: 12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
• SMILES: Cc1cc(Cc2cnc3c(O)c(C(=O)N(C)C)c(=O)n4c3c2NCC(F)(F)C4)ccc1F
• InChI: InChI=1S/C22H21F3N4O3/c1-11-6-12(4-5-14(11)23)7-13-8-26-17-18-16(13)27-9-22(24,25)10-29(18)21(32)15(19(17)30)20(31)28(2)3/h4-6,8,27,30H,7,9-10H2,1-3H3
• InChIKey: SQXXHKHWWAFJOX-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.43
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?

The IUPAC name of 12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (CID 59158278) is 12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide.

What is the SMILES notation for 12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?

The canonical SMILES for 12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide is Cc1cc(Cc2cnc3c(O)c(C(=O)N(C)C)c(=O)n4c3c2NCC(F)(F)C4)ccc1F.

What is the InChIKey of 12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?

The InChIKey is SQXXHKHWWAFJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-11-6-12(4-5-14(11)23)7-13-8-26-17-18-16(13)27-9-22(24,25)10-29(18)21(32)15(19(17)30)20(31)28(2)3/h4-6,8,27,30H,7,9-10H2,1-3H3.

What are the key properties of 12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?

12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide is sourced from PubChem (CID 59158278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).