N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide

C28H26F3N3O3S — CID 3283068

IUPACN-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2CCCc2ccccc2)cc1
InChIInChI=1S/C28H26F3N3O3S/c1-37-23-14-12-21(13-15-23)32-25(35)18-24-26(36)34(22-11-5-10-20(17-22)28(29,30)31)27(38)33(24)16-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-15,17,24H,6,9,16,18H2,1H3,(H,32,35)
InChIKeyYKGKGPDMKVCOAZ-UHFFFAOYSA-N
MW541.60 g/mol
LogP5.68
Rot. Bonds9

About N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide

N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide (PubChem CID 3283068) has the molecular formula C28H26F3N3O3S and a molecular weight of 541.60 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide
PubChem CID3283068
Molecular FormulaC28H26F3N3O3S
Molecular Weight541.60 g/mol
Exact Mass541.16
IUPAC NameN-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2CCCc2ccccc2)cc1
InChIInChI=1S/C28H26F3N3O3S/c1-37-23-14-12-21(13-15-23)32-25(35)18-24-26(36)34(22-11-5-10-20(17-22)28(29,30)31)27(38)33(24)16-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-15,17,24H,6,9,16,18H2,1H3,(H,32,35)
InChIKeyYKGKGPDMKVCOAZ-UHFFFAOYSA-N
XLogP5.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide
CID 3563093
ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate
CID 92907477
2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 3400041
N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3140278
2-[1-(4-methoxyphenyl)-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 4304373
N-(4-ethoxyphenyl)-2-[(4R)-5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 41222162
methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4155392
2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 4189625
2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 3420603
N-(4-chlorophenyl)-2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 4517482
N-(4-chlorophenyl)-2-[(4S)-1-(4-methoxyphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 28776817
N-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3844987

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide (CID 3283068) is N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide is COc1ccc(NC(=O)CC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2CCCc2ccccc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide?
The InChIKey is YKGKGPDMKVCOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3S/c1-37-23-14-12-21(13-15-23)32-25(35)18-24-26(36)34(22-11-5-10-20(17-22)28(29,30)31)27(38)33(24)16-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-15,17,24H,6,9,16,18H2,1H3,(H,32,35).
What are the key properties of N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide?
N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide has a molecular weight of 541.60 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide is sourced from PubChem (CID 3283068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).