ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate

C22H22F3N3O5 — CID 46484691

IUPACethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2C(=O)NC(C)(c3cccc(C(F)(F)F)c3)C2=O)c1C
InChIInChI=1S/C22H22F3N3O5/c1-5-33-18(30)17-11(2)16(12(3)26-17)15(29)10-28-19(31)21(4,27-20(28)32)13-7-6-8-14(9-13)22(23,24)25/h6-9,26H,5,10H2,1-4H3,(H,27,32)
InChIKeyTWWWSWRTTWNLES-UHFFFAOYSA-N
MW465.43 g/mol
LogP3.48
Rot. Bonds6

About ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 46484691) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
PubChem CID46484691
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Nameethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2C(=O)NC(C)(c3cccc(C(F)(F)F)c3)C2=O)c1C
InChIInChI=1S/C22H22F3N3O5/c1-5-33-18(30)17-11(2)16(12(3)26-17)15(29)10-28-19(31)21(4,27-20(28)32)13-7-6-8-14(9-13)22(23,24)25/h6-9,26H,5,10H2,1-4H3,(H,27,32)
InChIKeyTWWWSWRTTWNLES-UHFFFAOYSA-N
XLogP3.48
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.48
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

ethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55485611
ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 71685570
N-(3-ethylphenyl)-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetamide
CID 51951377
3-(2-hydroxy-2-methylpropyl)-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 110932550
3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 17421542
ethyl 5-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2423832
N-(3,4-dimethylphenyl)-2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetamide
CID 46484791
ethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56517956
N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetamide
CID 46484653
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetamide
CID 46484708
5-(3-bromophenyl)-5-methyl-3-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 4804402
N-(2,3-dichlorophenyl)-2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetamide
CID 46484652

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate (CID 46484691) is ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN2C(=O)NC(C)(c3cccc(C(F)(F)F)c3)C2=O)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is TWWWSWRTTWNLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c1-5-33-18(30)17-11(2)16(12(3)26-17)15(29)10-28-19(31)21(4,27-20(28)32)13-7-6-8-14(9-13)22(23,24)25/h6-9,26H,5,10H2,1-4H3,(H,27,32).
What are the key properties of ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 465.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 46484691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).