2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide

C27H22Cl2F3N3O3S — CID 59251270

IUPAC2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NCC(F)(F)F)nc3-c3c(Cl)cccc3Cl)c(C)c2)c1
InChIInChI=1S/C27H22Cl2F3N3O3S/c1-3-39(37,38)19-7-4-6-17(13-19)18-10-11-23(16(2)12-18)35-14-22(26(36)33-15-27(30,31)32)34-25(35)24-20(28)8-5-9-21(24)29/h4-14H,3,15H2,1-2H3,(H,33,36)
InChIKeyAKMNYLBGPWGMAZ-UHFFFAOYSA-N
MW596.46 g/mol
LogP6.91
Rot. Bonds7

About 2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide

2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (PubChem CID 59251270) has the molecular formula C27H22Cl2F3N3O3S and a molecular weight of 596.46 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
PubChem CID59251270
Molecular FormulaC27H22Cl2F3N3O3S
Molecular Weight596.46 g/mol
Exact Mass595.07
IUPAC Name2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NCC(F)(F)F)nc3-c3c(Cl)cccc3Cl)c(C)c2)c1
InChIInChI=1S/C27H22Cl2F3N3O3S/c1-3-39(37,38)19-7-4-6-17(13-19)18-10-11-23(16(2)12-18)35-14-22(26(36)33-15-27(30,31)32)34-25(35)24-20(28)8-5-9-21(24)29/h4-14H,3,15H2,1-2H3,(H,33,36)
InChIKeyAKMNYLBGPWGMAZ-UHFFFAOYSA-N
XLogP6.91
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.46
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3',5'-bis(trifluoromethyl)[1,1'-biphenyl]-4-yl]-N-(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethyl)-1H-imidazole-5-carboxamide
CID 46081347
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
1-(3'-(Methylsulfonyl)biphenyl-4-yl)-2-(2-(trifluoromethyl)phenyl)-1h-imidazole-4-carboxamide
CID 59240243
2-(2-Chloro-phenyl)-1-(3'-methanesulfonyl-biphenyl-4-yl)-1H-imidazole-4-carbothioic acid (2,2,2-trifluoro-ethyl)-amide
CID 59251258
1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 59251273
1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide
CID 59251405
2-(2,6-dichlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 59251416

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (CID 59251270) is 2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is CCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NCC(F)(F)F)nc3-c3c(Cl)cccc3Cl)c(C)c2)c1.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The InChIKey is AKMNYLBGPWGMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3N3O3S/c1-3-39(37,38)19-7-4-6-17(13-19)18-10-11-23(16(2)12-18)35-14-22(26(36)33-15-27(30,31)32)34-25(35)24-20(28)8-5-9-21(24)29/h4-14H,3,15H2,1-2H3,(H,33,36).
What are the key properties of 2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide has a molecular weight of 596.46 g/mol, XLogP of 6.91, 7 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-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is sourced from PubChem (CID 59251270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).