3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide

C26H17Cl2F6N3O — CID 46081348

IUPAC3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide
SMILESCc1cc(Cl)cc(Cl)c1CNC(=O)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H17Cl2F6N3O/c1-14-6-19(27)10-22(28)21(14)11-36-24(38)23-12-35-13-37(23)20-4-2-15(3-5-20)16-7-17(25(29,30)31)9-18(8-16)26(32,33)34/h2-10,12-13H,11H2,1H3,(H,36,38)
InChIKeyXBHCUQLUPZTCSR-UHFFFAOYSA-N
MW572.34 g/mol
LogP8.12
Rot. Bonds5

About 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide

3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide (PubChem CID 46081348) has the molecular formula C26H17Cl2F6N3O and a molecular weight of 572.34 g/mol. Its IUPAC name is 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide
PubChem CID46081348
Molecular FormulaC26H17Cl2F6N3O
Molecular Weight572.34 g/mol
Exact Mass571.07
IUPAC Name3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide
SMILESCc1cc(Cl)cc(Cl)c1CNC(=O)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H17Cl2F6N3O/c1-14-6-19(27)10-22(28)21(14)11-36-24(38)23-12-35-13-37(23)20-4-2-15(3-5-20)16-7-17(25(29,30)31)9-18(8-16)26(32,33)34/h2-10,12-13H,11H2,1H3,(H,36,38)
InChIKeyXBHCUQLUPZTCSR-UHFFFAOYSA-N
XLogP8.12
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.34
LogP ≤ 58.12
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-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide (CID 46081348) is 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide is Cc1cc(Cl)cc(Cl)c1CNC(=O)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-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide?
The InChIKey is XBHCUQLUPZTCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2F6N3O/c1-14-6-19(27)10-22(28)21(14)11-36-24(38)23-12-35-13-37(23)20-4-2-15(3-5-20)16-7-17(25(29,30)31)9-18(8-16)26(32,33)34/h2-10,12-13H,11H2,1H3,(H,36,38).
What are the key properties of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide?
3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide has a molecular weight of 572.34 g/mol, XLogP of 8.12, 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-[(2,4-dichloro-6-methylphenyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 46081348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).