3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

C25H19F4N3O2S — CID 5206652

About 3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 5206652) has the molecular formula C25H19F4N3O2S and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• PubChem CID: 5206652
• Molecular Formula: C25H19F4N3O2S
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.11
• IUPAC Name: 3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• SMILES: O=C(Nc1ccc(F)cc1)C1CC(=O)N(Cc2ccccc2)/C(=N/c2cccc(C(F)(F)F)c2)S1
• InChI: InChI=1S/C25H19F4N3O2S/c26-18-9-11-19(12-10-18)30-23(34)21-14-22(33)32(15-16-5-2-1-3-6-16)24(35-21)31-20-8-4-7-17(13-20)25(27,28)29/h1-13,21H,14-15H2,(H,30,34)/b31-24-
• InChIKey: OZXDXAUAGCFGHB-QLTSDVKISA-N
• XLogP: 6.01
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The IUPAC name of 3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 5206652) is 3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is O=C(Nc1ccc(F)cc1)C1CC(=O)N(Cc2ccccc2)/C(=N/c2cccc(C(F)(F)F)c2)S1.

What is the InChIKey of 3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The InChIKey is OZXDXAUAGCFGHB-QLTSDVKISA-N. The full InChI is InChI=1S/C25H19F4N3O2S/c26-18-9-11-19(12-10-18)30-23(34)21-14-22(33)32(15-16-5-2-1-3-6-16)24(35-21)31-20-8-4-7-17(13-20)25(27,28)29/h1-13,21H,14-15H2,(H,30,34)/b31-24-.

What are the key properties of 3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5206652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).