N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide

C26H20Cl2F3N3OS — CID 46081581

IUPACN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
SMILESO=C(NCCSCc1c(Cl)cccc1Cl)c1cncn1-c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C26H20Cl2F3N3OS/c27-22-9-4-10-23(28)20(22)15-36-12-11-33-25(35)24-14-32-16-34(24)18-6-3-5-17(13-18)19-7-1-2-8-21(19)26(29,30)31/h1-10,13-14,16H,11-12,15H2,(H,33,35)
InChIKeyRMCNQUMUQBGDSM-UHFFFAOYSA-N
MW550.43 g/mol
LogP7.53
Rot. Bonds8

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide (PubChem CID 46081581) has the molecular formula C26H20Cl2F3N3OS and a molecular weight of 550.43 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
PubChem CID46081581
Molecular FormulaC26H20Cl2F3N3OS
Molecular Weight550.43 g/mol
Exact Mass549.07
IUPAC NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
SMILESO=C(NCCSCc1c(Cl)cccc1Cl)c1cncn1-c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C26H20Cl2F3N3OS/c27-22-9-4-10-23(28)20(22)15-36-12-11-33-25(35)24-14-32-16-34(24)18-6-3-5-17(13-18)19-7-1-2-8-21(19)26(29,30)31/h1-10,13-14,16H,11-12,15H2,(H,33,35)
InChIKeyRMCNQUMUQBGDSM-UHFFFAOYSA-N
XLogP7.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.43
LogP ≤ 57.53
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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Related Compounds

1-(4-chlorophenyl)-N-cyclohexyl-2-(2,4-dichlorophenyl)-1H-imidazole-4-carboxamide
CID 11247889
N-cyclohexyl-2-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-1H-imidazole-4-carboxamide
CID 21948995
2-(2-chlorophenyl)-N-cyclohexyl-1-(4-fluorophenyl)-1H-imidazole-4-carboxamide
CID 44425205
1-(4-chlorophenyl)-N-cyclohexyl-2-(2-ethylphenyl)-1H-imidazole-4-carboxamide
CID 44425207
1-(4-chlorophenyl)-N-cyclohexyl-2-o-tolyl-1H-imidazole-4-carboxamide
CID 44425206
2-[(2,6-dichlorophenyl)methyl]-1-methyl-N-[4-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 44405272
N-[(4-chlorophenyl)methyl]-1-(3',4'-difluoro[1,1'-biphenyl]-4-yl)-1H-imidazole-5-carboxamide
CID 24720755
3-[3-(3-chlorophenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide
CID 24720854
3-[3-(3-chlorophenyl)phenyl]-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide
CID 24720842
1-[3',5'-bis(trifluoromethyl)[1,1'-biphenyl]-4-yl]-N-[3-(methylsulfanyl)propyl]-1H-imidazole-5-carboxamide
CID 46081329
1-[3',5'-bis(trifluoromethyl)[1,1'-biphenyl]-4-yl]-N-[(2,3-dichlorophenyl)methyl]-1H-imidazole-5-carboxamide
CID 46081346
1-[3',5'-bis(trifluoromethyl)[1,1'-biphenyl]-4-yl]-N-(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethyl)-1H-imidazole-5-carboxamide
CID 46081347

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide (CID 46081581) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide is O=C(NCCSCc1c(Cl)cccc1Cl)c1cncn1-c1cccc(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The InChIKey is RMCNQUMUQBGDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F3N3OS/c27-22-9-4-10-23(28)20(22)15-36-12-11-33-25(35)24-14-32-16-34(24)18-6-3-5-17(13-18)19-7-1-2-8-21(19)26(29,30)31/h1-10,13-14,16H,11-12,15H2,(H,33,35).
What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide has a molecular weight of 550.43 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 46081581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).