3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide

C25H15Cl2F6N3O — CID 46081346

IUPAC3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide
SMILESO=C(NCc1cccc(Cl)c1Cl)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H15Cl2F6N3O/c26-20-3-1-2-15(22(20)27)11-35-23(37)21-12-34-13-36(21)19-6-4-14(5-7-19)16-8-17(24(28,29)30)10-18(9-16)25(31,32)33/h1-10,12-13H,11H2,(H,35,37)
InChIKeyMCVKOQDDWXYYSZ-UHFFFAOYSA-N
MW558.31 g/mol
LogP7.81
Rot. Bonds5

About 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide

3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide (PubChem CID 46081346) has the molecular formula C25H15Cl2F6N3O and a molecular weight of 558.31 g/mol. Its IUPAC name is 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide
PubChem CID46081346
Molecular FormulaC25H15Cl2F6N3O
Molecular Weight558.31 g/mol
Exact Mass557.05
IUPAC Name3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide
SMILESO=C(NCc1cccc(Cl)c1Cl)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H15Cl2F6N3O/c26-20-3-1-2-15(22(20)27)11-35-23(37)21-12-34-13-36(21)19-6-4-14(5-7-19)16-8-17(24(28,29)30)10-18(9-16)25(31,32)33/h1-10,12-13H,11H2,(H,35,37)
InChIKeyMCVKOQDDWXYYSZ-UHFFFAOYSA-N
XLogP7.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.31
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide (CID 46081346) is 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide is O=C(NCc1cccc(Cl)c1Cl)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide?
The InChIKey is MCVKOQDDWXYYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2F6N3O/c26-20-3-1-2-15(22(20)27)11-35-23(37)21-12-34-13-36(21)19-6-4-14(5-7-19)16-8-17(24(28,29)30)10-18(9-16)25(31,32)33/h1-10,12-13H,11H2,(H,35,37).
What are the key properties of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide?
3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide has a molecular weight of 558.31 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 46081346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).