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

C26H19Cl3F3N3O3S — CID 59251273

IUPAC1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-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(Cl)c2)c1
InChIInChI=1S/C26H19Cl3F3N3O3S/c1-2-39(37,38)17-6-3-5-15(11-17)16-9-10-22(20(29)12-16)35-13-21(25(36)33-14-26(30,31)32)34-24(35)23-18(27)7-4-8-19(23)28/h3-13H,2,14H2,1H3,(H,33,36)
InChIKeyQMMIJFTYAZPNAY-UHFFFAOYSA-N
MW616.88 g/mol
LogP7.25
Rot. Bonds7

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

1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (PubChem CID 59251273) has the molecular formula C26H19Cl3F3N3O3S and a molecular weight of 616.88 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
PubChem CID59251273
Molecular FormulaC26H19Cl3F3N3O3S
Molecular Weight616.88 g/mol
Exact Mass615.02
IUPAC Name1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-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(Cl)c2)c1
InChIInChI=1S/C26H19Cl3F3N3O3S/c1-2-39(37,38)17-6-3-5-15(11-17)16-9-10-22(20(29)12-16)35-13-21(25(36)33-14-26(30,31)32)34-24(35)23-18(27)7-4-8-19(23)28/h3-13H,2,14H2,1H3,(H,33,36)
InChIKeyQMMIJFTYAZPNAY-UHFFFAOYSA-N
XLogP7.25
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.88
LogP ≤ 57.25
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
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
2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 59251270
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
2-(2-Chloro-phenyl)-1-(3'-methanesulfonyl-biphenyl-4-yl)-1H-imidazole-4-carboxylic acid (2,2,2-trifluoro-ethyl)-amide
CID 59251442

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The IUPAC name of 1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (CID 59251273) is 1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.
What is the SMILES notation for 1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The canonical SMILES for 1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-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(Cl)c2)c1.
What is the InChIKey of 1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The InChIKey is QMMIJFTYAZPNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3F3N3O3S/c1-2-39(37,38)17-6-3-5-15(11-17)16-9-10-22(20(29)12-16)35-13-21(25(36)33-14-26(30,31)32)34-24(35)23-18(27)7-4-8-19(23)28/h3-13H,2,14H2,1H3,(H,33,36).
What are the key properties of 1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide has a molecular weight of 616.88 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is sourced from PubChem (CID 59251273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).