N-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine

C25H28F2N2O2S — CID 145231935

IUPACN-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine
SMILESC=C/C=C(\C=C)NC.CCSc1ccc(CC(=O)Nc2ccc(C(F)(F)C=O)cc2)cc1
InChIInChI=1S/C18H17F2NO2S.C7H11N/c1-2-24-16-9-3-13(4-10-16)11-17(23)21-15-7-5-14(6-8-15)18(19,20)12-22;1-4-6-7(5-2)8-3/h3-10,12H,2,11H2,1H3,(H,21,23);4-6,8H,1-2H2,3H3/b;7-6+
InChIKeyCYSIPLACEAXLFL-UETGHTDLSA-N
MW458.57 g/mol
LogP5.73
Rot. Bonds10

About N-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine

N-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine (PubChem CID 145231935) has the molecular formula C25H28F2N2O2S and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine.

Molecular Properties

Compound NameN-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine
PubChem CID145231935
Molecular FormulaC25H28F2N2O2S
Molecular Weight458.57 g/mol
Exact Mass458.18
IUPAC NameN-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine
SMILESC=C/C=C(\C=C)NC.CCSc1ccc(CC(=O)Nc2ccc(C(F)(F)C=O)cc2)cc1
InChIInChI=1S/C18H17F2NO2S.C7H11N/c1-2-24-16-9-3-13(4-10-16)11-17(23)21-15-7-5-14(6-8-15)18(19,20)12-22;1-4-6-7(5-2)8-3/h3-10,12H,2,11H2,1H3,(H,21,23);4-6,8H,1-2H2,3H3/b;7-6+
InChIKeyCYSIPLACEAXLFL-UETGHTDLSA-N
XLogP5.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[[2-(4-ethylsulfanylphenyl)acetyl]amino]phenyl]-2-methylpropanoate
CID 145231777
2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)-2-methyl-1-oxopropan-2-yl]phenyl]acetamide
CID 145231841
2-(4-ethylsulfanylphenyl)-N-[3-fluoro-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide
CID 145232045
tert-butyl N-[2-[4-[[2-(4-ethylsulfanylphenyl)acetyl]amino]phenyl]propan-2-yl]carbamate
CID 145232207
N-(4-ethyl-3-fluorophenyl)-2-(4-ethylsulfanylphenyl)acetamide
CID 123212321
2-(4-ethylsulfanylphenyl)-N-[4-[(1S,2R)-3-oxo-2-propan-2-yl-6-[4-(trifluoromethyl)phenyl]cyclohexyl]phenyl]acetamide
CID 142449158
2-(4-tert-butylphenyl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 3309206
N-(4-acetamidophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51271866
2-(4-ethylsulfanylphenyl)-N'-methylacetohydrazide
CID 116846235
2-(4-ethylsulfanylphenyl)-N-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]acetamide
CID 144539996
N-methyl-2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetamide
CID 134062919
2-(4-aminophenyl)-N-(4-tert-butylsulfanylphenyl)acetamide
CID 119769638

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine?
The IUPAC name of N-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine (CID 145231935) is N-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine.
What is the SMILES notation for N-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine?
The canonical SMILES for N-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine is C=C/C=C(\C=C)NC.CCSc1ccc(CC(=O)Nc2ccc(C(F)(F)C=O)cc2)cc1.
What is the InChIKey of N-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine?
The InChIKey is CYSIPLACEAXLFL-UETGHTDLSA-N. The full InChI is InChI=1S/C18H17F2NO2S.C7H11N/c1-2-24-16-9-3-13(4-10-16)11-17(23)21-15-7-5-14(6-8-15)18(19,20)12-22;1-4-6-7(5-2)8-3/h3-10,12H,2,11H2,1H3,(H,21,23);4-6,8H,1-2H2,3H3/b;7-6+.
What are the key properties of N-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine?
N-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine has a molecular weight of 458.57 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine is sourced from PubChem (CID 145231935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).