2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide

C26H20Cl2F3N3O3S — CID 59251416

IUPAC2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)ccc1-n1cc(C(=O)NCC(F)(F)F)nc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C26H20Cl2F3N3O3S/c1-15-11-17(16-5-3-6-18(12-16)38(2,36)37)9-10-22(15)34-13-21(25(35)32-14-26(29,30)31)33-24(34)23-19(27)7-4-8-20(23)28/h3-13H,14H2,1-2H3,(H,32,35)
InChIKeyXPADZNLHUYWKEA-UHFFFAOYSA-N
MW582.43 g/mol
LogP6.52
Rot. Bonds6

About 2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide

2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (PubChem CID 59251416) has the molecular formula C26H20Cl2F3N3O3S and a molecular weight of 582.43 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
PubChem CID59251416
Molecular FormulaC26H20Cl2F3N3O3S
Molecular Weight582.43 g/mol
Exact Mass581.06
IUPAC Name2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)ccc1-n1cc(C(=O)NCC(F)(F)F)nc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C26H20Cl2F3N3O3S/c1-15-11-17(16-5-3-6-18(12-16)38(2,36)37)9-10-22(15)34-13-21(25(35)32-14-26(29,30)31)33-24(34)23-19(27)7-4-8-20(23)28/h3-13H,14H2,1-2H3,(H,32,35)
InChIKeyXPADZNLHUYWKEA-UHFFFAOYSA-N
XLogP6.52
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.43
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)imidazole
CID 59251295
2-(4-Chloro-phenyl)-1-(4-methanesulfonyl-phenyl)-1H-imidazole-4-carboxylic acid diethylamide
CID 10526696
1-[3',5'-bis(trifluoromethyl)[1,1'-biphenyl]-4-yl]-N-(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethyl)-1H-imidazole-5-carboxamide
CID 46081347
1-[3',5'-bis(trifluoromethyl)[1,1'-biphenyl]-4-yl]-N-[(2,4-dichloro-6-methylphenyl)methyl]-1H-imidazole-5-carboxamide
CID 46081348
1-(4'-butyl[1,1'-biphenyl]-4-yl)-N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1H-imidazole-5-carboxamide
CID 46081369
N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-imidazole-5-carboxamide
CID 46081375
N-(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethyl)-1-[2'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]-1H-imidazole-5-carboxamide
CID 46081581
N-(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethyl)-1-(3',4'-difluoro[1,1'-biphenyl]-4-yl)-1H-imidazole-5-carboxamide
CID 46103212
1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 15947395
2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide
CID 15947396
2-(2,6-dichlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 15947397
N-{[2-(2-chlorophenyl)-1-(4-chlorophenyl)-1H-imidazol-4-yl]carbonyl}-4-(trifluoromethyl)benzenesulfonamide
CID 22285489

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (CID 59251416) is 2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is Cc1cc(-c2cccc(S(C)(=O)=O)c2)ccc1-n1cc(C(=O)NCC(F)(F)F)nc1-c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The InChIKey is XPADZNLHUYWKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F3N3O3S/c1-15-11-17(16-5-3-6-18(12-16)38(2,36)37)9-10-22(15)34-13-21(25(35)32-14-26(29,30)31)33-24(34)23-19(27)7-4-8-20(23)28/h3-13H,14H2,1-2H3,(H,32,35).
What are the key properties of 2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide has a molecular weight of 582.43 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is sourced from PubChem (CID 59251416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).