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

C22H22F3N3O6 — CID 40936967

IUPACN-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide
SMILESCOc1ccc(CCN2C(=O)N[C@](NC(=O)c3ccccc3OC)(C(F)(F)F)C2=O)cc1OC
InChIInChI=1S/C22H22F3N3O6/c1-32-15-7-5-4-6-14(15)18(29)26-21(22(23,24)25)19(30)28(20(31)27-21)11-10-13-8-9-16(33-2)17(12-13)34-3/h4-9,12H,10-11H2,1-3H3,(H,26,29)(H,27,31)/t21-/m0/s1
InChIKeyPEKANPMKPYNHGK-NRFANRHFSA-N
MW481.43 g/mol
LogP2.50
Rot. Bonds8

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

N-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide (PubChem CID 40936967) has the molecular formula C22H22F3N3O6 and a molecular weight of 481.43 g/mol. Its IUPAC name is N-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide
PubChem CID40936967
Molecular FormulaC22H22F3N3O6
Molecular Weight481.43 g/mol
Exact Mass481.15
IUPAC NameN-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide
SMILESCOc1ccc(CCN2C(=O)N[C@](NC(=O)c3ccccc3OC)(C(F)(F)F)C2=O)cc1OC
InChIInChI=1S/C22H22F3N3O6/c1-32-15-7-5-4-6-14(15)18(29)26-21(22(23,24)25)19(30)28(20(31)27-21)11-10-13-8-9-16(33-2)17(12-13)34-3/h4-9,12H,10-11H2,1-3H3,(H,26,29)(H,27,31)/t21-/m0/s1
InChIKeyPEKANPMKPYNHGK-NRFANRHFSA-N
XLogP2.50
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 2962074
4-chloro-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 3785162
3,4-dimethoxy-N-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 2065636
N-[(4R)-2,5-dioxo-1-(3-phenylpropyl)-4-(trifluoromethyl)imidazolidin-4-yl]-2,3,4-trimethoxybenzamide
CID 2066814
N-[1-(3,4-dimethylphenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide
CID 2968794
N-[(4R)-2,5-dioxo-1-[(1S)-1-phenylethyl]-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide
CID 42578542
N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3,4,5-trimethoxybenzamide
CID 2216992
N-[(4R)-2,5-dioxo-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)imidazolidin-4-yl]-3,4-dimethoxybenzamide
CID 41064341
N-[(4R)-2,5-dioxo-1-phenyl-4-(trifluoromethyl)imidazolidin-4-yl]-3,4-dimethoxybenzamide
CID 41062779
2-methoxy-N-[1-oxo-2-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-2-yl]benzamide
CID 135651286
N-[1-(cyclohexylmethyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2,3,4-trimethoxybenzamide
CID 3294101
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide?
The IUPAC name of N-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide (CID 40936967) is N-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide is COc1ccc(CCN2C(=O)N[C@](NC(=O)c3ccccc3OC)(C(F)(F)F)C2=O)cc1OC.
What is the InChIKey of N-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide?
The InChIKey is PEKANPMKPYNHGK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22F3N3O6/c1-32-15-7-5-4-6-14(15)18(29)26-21(22(23,24)25)19(30)28(20(31)27-21)11-10-13-8-9-16(33-2)17(12-13)34-3/h4-9,12H,10-11H2,1-3H3,(H,26,29)(H,27,31)/t21-/m0/s1.
What are the key properties of N-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide?
N-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide has a molecular weight of 481.43 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide is sourced from PubChem (CID 40936967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).