1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

C27H25F3N4O5S — CID 140894328

About 1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (PubChem CID 140894328) has the molecular formula C27H25F3N4O5S and a molecular weight of 574.58 g/mol. Its IUPAC name is 1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: 1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
• PubChem CID: 140894328
• Molecular Formula: C27H25F3N4O5S
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.15
• IUPAC Name: 1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
• SMILES: O=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2cccc(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C27H25F3N4O5S/c28-27(29,30)25(36)32-31-24(35)21-11-9-19(10-12-21)18-34(26(37)33-13-15-40(38,39)16-14-33)23-8-4-7-22(17-23)20-5-2-1-3-6-20/h1-12,17H,13-16,18H2,(H,31,35)(H,32,36)
• InChIKey: ZOLMDOXRRKGVPJ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

The IUPAC name of 1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (CID 140894328) is 1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

What is the SMILES notation for 1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

The canonical SMILES for 1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is O=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2cccc(-c3ccccc3)c2)cc1.

What is the InChIKey of 1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

The InChIKey is ZOLMDOXRRKGVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O5S/c28-27(29,30)25(36)32-31-24(35)21-11-9-19(10-12-21)18-34(26(37)33-13-15-40(38,39)16-14-33)23-8-4-7-22(17-23)20-5-2-1-3-6-20/h1-12,17H,13-16,18H2,(H,31,35)(H,32,36).

What are the key properties of 1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).