ethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate

C22H21F3N4O5 — CID 171566284

IUPACethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1-c1cc(OCCOC)cc(C(=O)Nc2ccnc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H21F3N4O5/c1-3-33-21(31)18-12-26-13-29(18)16-8-14(9-17(11-16)34-7-6-32-2)20(30)28-15-4-5-27-19(10-15)22(23,24)25/h4-5,8-13H,3,6-7H2,1-2H3,(H,27,28,30)
InChIKeyXNDLHZWOAKPFNR-UHFFFAOYSA-N
MW478.43 g/mol
LogP3.74
Rot. Bonds9

About ethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate

ethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate (PubChem CID 171566284) has the molecular formula C22H21F3N4O5 and a molecular weight of 478.43 g/mol. Its IUPAC name is ethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate
PubChem CID171566284
Molecular FormulaC22H21F3N4O5
Molecular Weight478.43 g/mol
Exact Mass478.15
IUPAC Nameethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1-c1cc(OCCOC)cc(C(=O)Nc2ccnc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H21F3N4O5/c1-3-33-21(31)18-12-26-13-29(18)16-8-14(9-17(11-16)34-7-6-32-2)20(30)28-15-4-5-27-19(10-15)22(23,24)25/h4-5,8-13H,3,6-7H2,1-2H3,(H,27,28,30)
InChIKeyXNDLHZWOAKPFNR-UHFFFAOYSA-N
XLogP3.74
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(hydroxymethyl)imidazol-1-yl]-5-(2-methoxyethoxy)-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide
CID 171566301
6-imidazol-1-yl-4-(2-methoxyethoxy)-N-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carboxamide
CID 166481283
6-(2-methoxyethoxy)-2-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrimidine-4-carboxamide
CID 169005985
2-methoxyethyl 3-(4-fluorophenyl)imidazole-4-carboxylate
CID 55475099
3-imidazol-1-yl-N-(1H-indazol-5-yl)-5-(2-methoxyethoxy)benzamide
CID 171566281
N-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 140809737
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-imidazol-1-yl-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide
CID 171566330
2-(4-methylphenoxy)-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
CID 166976301
2-fluoro-N-[4-(2-methoxyethoxy)phenyl]pyridine-4-carboxamide
CID 61295120
N-(1-methoxybutan-2-yl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
CID 46081579
N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810019
N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 24889856

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate (CID 171566284) is ethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate is CCOC(=O)c1cncn1-c1cc(OCCOC)cc(C(=O)Nc2ccnc(C(F)(F)F)c2)c1.
What is the InChIKey of ethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate?
The InChIKey is XNDLHZWOAKPFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O5/c1-3-33-21(31)18-12-26-13-29(18)16-8-14(9-17(11-16)34-7-6-32-2)20(30)28-15-4-5-27-19(10-15)22(23,24)25/h4-5,8-13H,3,6-7H2,1-2H3,(H,27,28,30).
What are the key properties of ethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate?
ethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate has a molecular weight of 478.43 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-methoxyethoxy)-5-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate is sourced from PubChem (CID 171566284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).