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

C21H18ClF5N4O5S — CID 140894183

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

N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 140894183) has the molecular formula C21H18ClF5N4O5S and a molecular weight of 568.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• PubChem CID: 140894183
• Molecular Formula: C21H18ClF5N4O5S
• Molecular Weight: 568.91 g/mol
• Exact Mass: 568.06
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• SMILES: O=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(F)c(Cl)c2)c(F)c1
• InChI: InChI=1S/C21H18ClF5N4O5S/c22-15-10-14(3-4-16(15)23)31(20(34)30-5-7-37(35,36)8-6-30)11-13-2-1-12(9-17(13)24)18(32)28-29-19(33)21(25,26)27/h1-4,9-10H,5-8,11H2,(H,28,32)(H,29,33)
• InChIKey: UZKJOMFVIZEMAU-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.91
LogP ≤ 5	2.80
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-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 140894183) is N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is O=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(F)c(Cl)c2)c(F)c1.

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

The InChIKey is UZKJOMFVIZEMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF5N4O5S/c22-15-10-14(3-4-16(15)23)31(20(34)30-5-7-37(35,36)8-6-30)11-13-2-1-12(9-17(13)24)18(32)28-29-19(33)21(25,26)27/h1-4,9-10H,5-8,11H2,(H,28,32)(H,29,33).

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

N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 568.91 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).