2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide

C17H23F3N2O2S — CID 2725855

IUPAC2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide
SMILESCC1CN(C(=O)NCCSCc2cccc(C(F)(F)F)c2)CC(C)O1
InChIInChI=1S/C17H23F3N2O2S/c1-12-9-22(10-13(2)24-12)16(23)21-6-7-25-11-14-4-3-5-15(8-14)17(18,19)20/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H,21,23)
InChIKeyFWGIJNWIOLSWLZ-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.76
Rot. Bonds5

About 2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide

2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide (PubChem CID 2725855) has the molecular formula C17H23F3N2O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide
PubChem CID2725855
Molecular FormulaC17H23F3N2O2S
Molecular Weight376.44 g/mol
Exact Mass376.14
IUPAC Name2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide
SMILESCC1CN(C(=O)NCCSCc2cccc(C(F)(F)F)c2)CC(C)O1
InChIInChI=1S/C17H23F3N2O2S/c1-12-9-22(10-13(2)24-12)16(23)21-6-7-25-11-14-4-3-5-15(8-14)17(18,19)20/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H,21,23)
InChIKeyFWGIJNWIOLSWLZ-UHFFFAOYSA-N
XLogP3.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide?
The IUPAC name of 2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide (CID 2725855) is 2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide.
What is the SMILES notation for 2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide?
The canonical SMILES for 2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide is CC1CN(C(=O)NCCSCc2cccc(C(F)(F)F)c2)CC(C)O1.
What is the InChIKey of 2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide?
The InChIKey is FWGIJNWIOLSWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2S/c1-12-9-22(10-13(2)24-12)16(23)21-6-7-25-11-14-4-3-5-15(8-14)17(18,19)20/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H,21,23).
What are the key properties of 2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide?
2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide is sourced from PubChem (CID 2725855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).