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

C27H29F3N2O2S — CID 143941083

IUPACethene;N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide
SMILESC=C.COCCNC(=O)c1cccc(-c2cccc(C)c2SCCc2cncc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H25F3N2O2S.C2H4/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;1-2/h3-8,13-16H,9-12H2,1-2H3,(H,30,31);1-2H2
InChIKeyAJZIHDCAHFTMAH-UHFFFAOYSA-N
MW502.60 g/mol
LogP6.59
Rot. Bonds9

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

ethene;N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide (PubChem CID 143941083) has the molecular formula C27H29F3N2O2S and a molecular weight of 502.60 g/mol. Its IUPAC name is ethene;N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide.

Molecular Properties

Compound Nameethene;N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide
PubChem CID143941083
Molecular FormulaC27H29F3N2O2S
Molecular Weight502.60 g/mol
Exact Mass502.19
IUPAC Nameethene;N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide
SMILESC=C.COCCNC(=O)c1cccc(-c2cccc(C)c2SCCc2cncc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H25F3N2O2S.C2H4/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;1-2/h3-8,13-16H,9-12H2,1-2H3,(H,30,31);1-2H2
InChIKeyAJZIHDCAHFTMAH-UHFFFAOYSA-N
XLogP6.59
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10472953
4-phenyl-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]benzamide
CID 45104340
2-(2-methoxyethylsulfanyl)-N-(pyridin-3-ylmethyl)benzamide
CID 1803149
3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide
CID 56592179
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 127041729
2-(4-Fluoro-benzylsulfanyl)-N-pyridin-3-ylmethyl-benzamide
CID 573323
N-(3-methylsulfanylpropyl)-5-[4-(morpholine-4-carbonyl)phenyl]pyridine-3-carboxamide
CID 172438167
4-fluoro-N-[2-[[5-(4-fluorophenyl)-2-pyridinyl]sulfanyl]ethyl]benzamide
CID 178317599
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 134801127
N-[2-(4-Fluoro-3-methylbenzenesulfonyl)-2-(pyridin-3-YL)ethyl]-2-methylbenzamide
CID 21007618
N-[2-(4-Fluoro-3-methylbenzenesulfonyl)-2-(pyridin-3-YL)ethyl]-3-methylbenzamide
CID 21007619
2-Fluoro-N-[2-(4-fluoro-3-methylbenzenesulfonyl)-2-(pyridin-3-YL)ethyl]benzamide
CID 21007621

Frequently Asked Questions

What is the IUPAC name of ethene;N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide?
The IUPAC name of ethene;N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide (CID 143941083) is ethene;N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide.
What is the SMILES notation for ethene;N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide?
The canonical SMILES for ethene;N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide is C=C.COCCNC(=O)c1cccc(-c2cccc(C)c2SCCc2cncc(C(F)(F)F)c2)c1.
What is the InChIKey of ethene;N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide?
The InChIKey is AJZIHDCAHFTMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O2S.C2H4/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;1-2/h3-8,13-16H,9-12H2,1-2H3,(H,30,31);1-2H2.
What are the key properties of ethene;N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide?
ethene;N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide has a molecular weight of 502.60 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 143941083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).