N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide

C25H25F3N2O2S — CID 143941084

IUPACN-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide
SMILESCOCCNC(=O)c1cccc(-c2cccc(C)c2SCCc2cncc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H25F3N2O2S/c1-17-5-3-8-22(19-6-4-7-20(14-19)24(31)30-10-11-32-2)23(17)33-12-9-18-13-21(16-29-15-18)25(26,27)28/h3-8,13-16H,9-12H2,1-2H3,(H,30,31)
InChIKeyOUSRNJDXVOWMHA-UHFFFAOYSA-N
MW474.55 g/mol
LogP5.79
Rot. Bonds9

About N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide

N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide (PubChem CID 143941084) has the molecular formula C25H25F3N2O2S and a molecular weight of 474.55 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide
PubChem CID143941084
Molecular FormulaC25H25F3N2O2S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC NameN-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide
SMILESCOCCNC(=O)c1cccc(-c2cccc(C)c2SCCc2cncc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H25F3N2O2S/c1-17-5-3-8-22(19-6-4-7-20(14-19)24(31)30-10-11-32-2)23(17)33-12-9-18-13-21(16-29-15-18)25(26,27)28/h3-8,13-16H,9-12H2,1-2H3,(H,30,31)
InChIKeyOUSRNJDXVOWMHA-UHFFFAOYSA-N
XLogP5.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide?
The IUPAC name of N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide (CID 143941084) is N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide is COCCNC(=O)c1cccc(-c2cccc(C)c2SCCc2cncc(C(F)(F)F)c2)c1.
What is the InChIKey of N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide?
The InChIKey is OUSRNJDXVOWMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O2S/c1-17-5-3-8-22(19-6-4-7-20(14-19)24(31)30-10-11-32-2)23(17)33-12-9-18-13-21(16-29-15-18)25(26,27)28/h3-8,13-16H,9-12H2,1-2H3,(H,30,31).
What are the key properties of N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide?
N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide has a molecular weight of 474.55 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 143941084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).