2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-2-oxo-1,3-oxazinan-5-yl]ethyl methanesulfonate

C22H19Cl2F6NO5S — CID 15886677

About 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-2-oxo-1,3-oxazinan-5-yl]ethyl methanesulfonate

2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-2-oxo-1,3-oxazinan-5-yl]ethyl methanesulfonate (PubChem CID 15886677) has the molecular formula C22H19Cl2F6NO5S and a molecular weight of 594.36 g/mol. Its IUPAC name is 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-2-oxo-1,3-oxazinan-5-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-2-oxo-1,3-oxazinan-5-yl]ethyl methanesulfonate
• PubChem CID: 15886677
• Molecular Formula: C22H19Cl2F6NO5S
• Molecular Weight: 594.36 g/mol
• Exact Mass: 593.03
• IUPAC Name: 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-2-oxo-1,3-oxazinan-5-yl]ethyl methanesulfonate
• SMILES: CS(=O)(=O)OCCC1(c2ccc(Cl)c(Cl)c2)COC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C22H19Cl2F6NO5S/c1-37(33,34)36-5-4-20(14-2-3-17(23)18(24)9-14)11-31(19(32)35-12-20)10-13-6-15(21(25,26)27)8-16(7-13)22(28,29)30/h2-3,6-9H,4-5,10-12H2,1H3
• InChIKey: GDSFILPKEUACAG-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.36
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-2-oxo-1,3-oxazinan-5-yl]ethyl methanesulfonate?

The IUPAC name of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-2-oxo-1,3-oxazinan-5-yl]ethyl methanesulfonate (CID 15886677) is 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-2-oxo-1,3-oxazinan-5-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-2-oxo-1,3-oxazinan-5-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-2-oxo-1,3-oxazinan-5-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1(c2ccc(Cl)c(Cl)c2)COC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.

What is the InChIKey of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-2-oxo-1,3-oxazinan-5-yl]ethyl methanesulfonate?

The InChIKey is GDSFILPKEUACAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F6NO5S/c1-37(33,34)36-5-4-20(14-2-3-17(23)18(24)9-14)11-31(19(32)35-12-20)10-13-6-15(21(25,26)27)8-16(7-13)22(28,29)30/h2-3,6-9H,4-5,10-12H2,1H3.

What are the key properties of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-2-oxo-1,3-oxazinan-5-yl]ethyl methanesulfonate?

2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-2-oxo-1,3-oxazinan-5-yl]ethyl methanesulfonate has a molecular weight of 594.36 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-2-oxo-1,3-oxazinan-5-yl]ethyl methanesulfonate is sourced from PubChem (CID 15886677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).