(6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

C20H15ClF5N3O3S — CID 40842008

About (6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

(6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 40842008) has the molecular formula C20H15ClF5N3O3S and a molecular weight of 507.87 g/mol. Its IUPAC name is (6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• PubChem CID: 40842008
• Molecular Formula: C20H15ClF5N3O3S
• Molecular Weight: 507.87 g/mol
• Exact Mass: 507.04
• IUPAC Name: (6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• SMILES: CN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C20H15ClF5N3O3S/c1-29-16(30)10-15(17(31)27-12-5-7-14(8-6-12)32-20(21,25)26)33-18(29)28-13-4-2-3-11(9-13)19(22,23)24/h2-9,15H,10H2,1H3,(H,27,31)/b28-18-/t15-/m1/s1
• InChIKey: MYJZJKXHUWCNIY-XHFRACSQSA-N
• XLogP: 5.46
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.87
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 40842008) is (6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for (6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The canonical SMILES for (6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is CN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1cccc(C(F)(F)F)c1.

What is the InChIKey of (6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The InChIKey is MYJZJKXHUWCNIY-XHFRACSQSA-N. The full InChI is InChI=1S/C20H15ClF5N3O3S/c1-29-16(30)10-15(17(31)27-12-5-7-14(8-6-12)32-20(21,25)26)33-18(29)28-13-4-2-3-11(9-13)19(22,23)24/h2-9,15H,10H2,1H3,(H,27,31)/b28-18-/t15-/m1/s1.

What are the key properties of (6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

(6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 507.87 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 40842008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).