N-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide

C21H20F3N3O2 — CID 46081574

IUPACN-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
SMILESCCOCCNC(=O)c1cncn1-c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O2/c1-2-29-11-10-26-20(28)19-13-25-14-27(19)16-7-5-6-15(12-16)17-8-3-4-9-18(17)21(22,23)24/h3-9,12-14H,2,10-11H2,1H3,(H,26,28)
InChIKeyMPCYHWHJHZRHIH-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.32
Rot. Bonds7

About N-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide

N-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide (PubChem CID 46081574) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
PubChem CID46081574
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC NameN-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
SMILESCCOCCNC(=O)c1cncn1-c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O2/c1-2-29-11-10-26-20(28)19-13-25-14-27(19)16-7-5-6-15(12-16)17-8-3-4-9-18(17)21(22,23)24/h3-9,12-14H,2,10-11H2,1H3,(H,26,28)
InChIKeyMPCYHWHJHZRHIH-UHFFFAOYSA-N
XLogP4.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of N-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide (CID 46081574) is N-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for N-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for N-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide is CCOCCNC(=O)c1cncn1-c1cccc(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The InChIKey is MPCYHWHJHZRHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-2-29-11-10-26-20(28)19-13-25-14-27(19)16-7-5-6-15(12-16)17-8-3-4-9-18(17)21(22,23)24/h3-9,12-14H,2,10-11H2,1H3,(H,26,28).
What are the key properties of N-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
N-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 46081574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).