N-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide

C23H24F3N3O2 — CID 46081319

IUPACN-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide
SMILESCCCCN(CC)C(=O)c1cncn1-c1cccc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C23H24F3N3O2/c1-3-5-12-28(4-2)22(30)21-15-27-16-29(21)19-10-6-8-17(13-19)18-9-7-11-20(14-18)31-23(24,25)26/h6-11,13-16H,3-5,12H2,1-2H3
InChIKeyDMJCWJBSBAQUHW-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.70
Rot. Bonds8

About N-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide

N-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide (PubChem CID 46081319) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is N-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide
PubChem CID46081319
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC NameN-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide
SMILESCCCCN(CC)C(=O)c1cncn1-c1cccc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C23H24F3N3O2/c1-3-5-12-28(4-2)22(30)21-15-27-16-29(21)19-10-6-8-17(13-19)18-9-7-11-20(14-18)31-23(24,25)26/h6-11,13-16H,3-5,12H2,1-2H3
InChIKeyDMJCWJBSBAQUHW-UHFFFAOYSA-N
XLogP5.70
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of N-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide (CID 46081319) is N-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for N-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for N-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide is CCCCN(CC)C(=O)c1cncn1-c1cccc(-c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of N-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide?
The InChIKey is DMJCWJBSBAQUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-3-5-12-28(4-2)22(30)21-15-27-16-29(21)19-10-6-8-17(13-19)18-9-7-11-20(14-18)31-23(24,25)26/h6-11,13-16H,3-5,12H2,1-2H3.
What are the key properties of N-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide?
N-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 46081319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).