N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide

C21H20F3N3O5 — CID 2962074

IUPACN-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
SMILESCOc1ccc(CCN2C(=O)NC(NC(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1OC
InChIInChI=1S/C21H20F3N3O5/c1-31-15-9-8-13(12-16(15)32-2)10-11-27-18(29)20(21(22,23)24,26-19(27)30)25-17(28)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,25,28)(H,26,30)
InChIKeyCEPYVSZVLDSRRK-UHFFFAOYSA-N
MW451.40 g/mol
LogP2.49
Rot. Bonds7

About N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide

N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide (PubChem CID 2962074) has the molecular formula C21H20F3N3O5 and a molecular weight of 451.40 g/mol. Its IUPAC name is N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
PubChem CID2962074
Molecular FormulaC21H20F3N3O5
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
SMILESCOc1ccc(CCN2C(=O)NC(NC(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1OC
InChIInChI=1S/C21H20F3N3O5/c1-31-15-9-8-13(12-16(15)32-2)10-11-27-18(29)20(21(22,23)24,26-19(27)30)25-17(28)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,25,28)(H,26,30)
InChIKeyCEPYVSZVLDSRRK-UHFFFAOYSA-N
XLogP2.49
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 3785162
N-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide
CID 40936967
3,4-dimethoxy-N-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 2065636
N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3,4,5-trimethoxybenzamide
CID 2216992
N-[(4R)-2,5-dioxo-1-(3-phenylpropyl)-4-(trifluoromethyl)imidazolidin-4-yl]-2,3,4-trimethoxybenzamide
CID 2066814
N-[(4R)-2,5-dioxo-1-phenyl-4-(trifluoromethyl)imidazolidin-4-yl]-3,4-dimethoxybenzamide
CID 41062779
N-[(4R)-2,5-dioxo-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)imidazolidin-4-yl]-3,4-dimethoxybenzamide
CID 41064341
3-methoxy-N-[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 3815407
N-[1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-4-fluorobenzamide
CID 3836618
N-[2,5-dioxo-1-[(4-sulfamoylphenyl)methyl]-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 4904947
N-[(4S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 41091994
N-[(4R)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide
CID 2010336

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide?
The IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide (CID 2962074) is N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide?
The canonical SMILES for N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide is COc1ccc(CCN2C(=O)NC(NC(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1OC.
What is the InChIKey of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide?
The InChIKey is CEPYVSZVLDSRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5/c1-31-15-9-8-13(12-16(15)32-2)10-11-27-18(29)20(21(22,23)24,26-19(27)30)25-17(28)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,25,28)(H,26,30).
What are the key properties of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide?
N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide has a molecular weight of 451.40 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide is sourced from PubChem (CID 2962074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).