N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

C22H23F4N5O4S2 — CID 155323032

About N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (PubChem CID 155323032) has the molecular formula C22H23F4N5O4S2 and a molecular weight of 561.58 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
• PubChem CID: 155323032
• Molecular Formula: C22H23F4N5O4S2
• Molecular Weight: 561.58 g/mol
• Exact Mass: 561.11
• IUPAC Name: N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
• SMILES: Cc1cc(NC(=O)c2c3c(cn2C)S(=O)NC2CN(C(=O)C(=O)NCC(F)(F)F)CC2CS3)ccc1F
• InChI: InChI=1S/C22H23F4N5O4S2/c1-11-5-13(3-4-14(11)23)28-19(32)17-18-16(8-30(17)2)37(35)29-15-7-31(6-12(15)9-36-18)21(34)20(33)27-10-22(24,25)26/h3-5,8,12,15,29H,6-7,9-10H2,1-2H3,(H,27,33)(H,28,32)
• InChIKey: PUBATNJCHOLLAT-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 112.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The IUPAC name of N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (CID 155323032) is N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The canonical SMILES for N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is Cc1cc(NC(=O)c2c3c(cn2C)S(=O)NC2CN(C(=O)C(=O)NCC(F)(F)F)CC2CS3)ccc1F.

What is the InChIKey of N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The InChIKey is PUBATNJCHOLLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O4S2/c1-11-5-13(3-4-14(11)23)28-19(32)17-18-16(8-30(17)2)37(35)29-15-7-31(6-12(15)9-36-18)21(34)20(33)27-10-22(24,25)26/h3-5,8,12,15,29H,6-7,9-10H2,1-2H3,(H,27,33)(H,28,32).

What are the key properties of N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide has a molecular weight of 561.58 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 155323032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).