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

C27H23F4N3O2S — CID 3304027

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

N-(2-fluorophenyl)-4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 3304027) has the molecular formula C27H23F4N3O2S and a molecular weight of 529.56 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• PubChem CID: 3304027
• Molecular Formula: C27H23F4N3O2S
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.14
• IUPAC Name: N-(2-fluorophenyl)-4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• SMILES: O=C(Nc1ccccc1F)C1CC(=O)N(CCCc2ccccc2)/C(=N/c2cccc(C(F)(F)F)c2)S1
• InChI: InChI=1S/C27H23F4N3O2S/c28-21-13-4-5-14-22(21)33-25(36)23-17-24(35)34(15-7-10-18-8-2-1-3-9-18)26(37-23)32-20-12-6-11-19(16-20)27(29,30)31/h1-6,8-9,11-14,16,23H,7,10,15,17H2,(H,33,36)/b32-26-
• InChIKey: ANBZXYNRRDYZKO-FSRJSHLRSA-N
• XLogP: 6.44
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	6.44
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 N-(2-fluorophenyl)-4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(2-fluorophenyl)-4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 3304027) is N-(2-fluorophenyl)-4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for N-(2-fluorophenyl)-4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is O=C(Nc1ccccc1F)C1CC(=O)N(CCCc2ccccc2)/C(=N/c2cccc(C(F)(F)F)c2)S1.

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

The InChIKey is ANBZXYNRRDYZKO-FSRJSHLRSA-N. The full InChI is InChI=1S/C27H23F4N3O2S/c28-21-13-4-5-14-22(21)33-25(36)23-17-24(35)34(15-7-10-18-8-2-1-3-9-18)26(37-23)32-20-12-6-11-19(16-20)27(29,30)31/h1-6,8-9,11-14,16,23H,7,10,15,17H2,(H,33,36)/b32-26-.

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

N-(2-fluorophenyl)-4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3304027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).