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

C21H20F4N4O5S — CID 140894181

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

N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (PubChem CID 140894181) has the molecular formula C21H20F4N4O5S and a molecular weight of 516.47 g/mol. Its IUPAC name is N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
• PubChem CID: 140894181
• Molecular Formula: C21H20F4N4O5S
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.11
• IUPAC Name: N-(3-fluorophenyl)-1,1-dioxo-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(F)c2)cc1
• InChI: InChI=1S/C21H20F4N4O5S/c22-16-2-1-3-17(12-16)29(20(32)28-8-10-35(33,34)11-9-28)13-14-4-6-15(7-5-14)18(30)26-27-19(31)21(23,24)25/h1-7,12H,8-11,13H2,(H,26,30)(H,27,31)
• InChIKey: UXPHCMGEZVVYDF-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	2.01
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 N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (CID 140894181) is N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

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

The canonical SMILES for N-(3-fluorophenyl)-1,1-dioxo-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(F)c2)cc1.

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

The InChIKey is UXPHCMGEZVVYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O5S/c22-16-2-1-3-17(12-16)29(20(32)28-8-10-35(33,34)11-9-28)13-14-4-6-15(7-5-14)18(30)26-27-19(31)21(23,24)25/h1-7,12H,8-11,13H2,(H,26,30)(H,27,31).

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

N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 516.47 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).