ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide

C50H39F6N5O7S2 — CID 159776110

IUPACethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide
SMILESCCOC(=O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2C(F)(F)F)n1.CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(N)=O)nc3-c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C26H21F3N2O4S.C24H18F3N3O3S/c1-3-35-25(32)23-16-31(24(30-23)21-9-4-5-10-22(21)26(27,28)29)19-13-11-17(12-14-19)18-7-6-8-20(15-18)36(2,33)34;1-34(32,33)18-6-4-5-16(13-18)15-9-11-17(12-10-15)30-14-21(22(28)31)29-23(30)19-7-2-3-8-20(19)24(25,26)27/h4-16H,3H2,1-2H3;2-14H,1H3,(H2,28,31)
InChIKeyNGTKELHGYGAYIR-UHFFFAOYSA-N
MW1000.01 g/mol
LogP10.53
Rot. Bonds11

About ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide

ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide (PubChem CID 159776110) has the molecular formula C50H39F6N5O7S2 and a molecular weight of 1000.01 g/mol. Its IUPAC name is ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Nameethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide
PubChem CID159776110
Molecular FormulaC50H39F6N5O7S2
Molecular Weight1000.01 g/mol
Exact Mass999.22
IUPAC Nameethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide
SMILESCCOC(=O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2C(F)(F)F)n1.CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(N)=O)nc3-c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C26H21F3N2O4S.C24H18F3N3O3S/c1-3-35-25(32)23-16-31(24(30-23)21-9-4-5-10-22(21)26(27,28)29)19-13-11-17(12-14-19)18-7-6-8-20(15-18)36(2,33)34;1-34(32,33)18-6-4-5-16(13-18)15-9-11-17(12-10-15)30-14-21(22(28)31)29-23(30)19-7-2-3-8-20(19)24(25,26)27/h4-16H,3H2,1-2H3;2-14H,1H3,(H2,28,31)
InChIKeyNGTKELHGYGAYIR-UHFFFAOYSA-N
XLogP10.53
TPSA173.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.01
LogP ≤ 510.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide with MolForge

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Related Compounds

3-[4-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzenesulfonamide
CID 59251379
1-[4-(3-propan-2-ylsulfonylphenyl)phenyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazole
CID 59251628
1,1-dimethoxy-N,N-dimethylethanamine;N'-hydroxy-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidamide;5-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-1,2,4-oxadiazole
CID 172938436
2-[5-fluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251622
4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole
CID 59240168
2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251214
2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol
CID 59251617
ethyl 1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carboxylate
CID 10499452
methyl-methylidene-[3-[4-[4-(4-methylthiophen-3-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl]-oxo-λ6-sulfane
CID 163561281
2-[1-[4-(4-ethylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251264
2-[1-[3-(3-propan-2-ylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251229
ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate
CID 170628931

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide?
The IUPAC name of ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide (CID 159776110) is ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide?
The canonical SMILES for ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide is CCOC(=O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2C(F)(F)F)n1.CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(N)=O)nc3-c3ccccc3C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide?
The InChIKey is NGTKELHGYGAYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O4S.C24H18F3N3O3S/c1-3-35-25(32)23-16-31(24(30-23)21-9-4-5-10-22(21)26(27,28)29)19-13-11-17(12-14-19)18-7-6-8-20(15-18)36(2,33)34;1-34(32,33)18-6-4-5-16(13-18)15-9-11-17(12-10-15)30-14-21(22(28)31)29-23(30)19-7-2-3-8-20(19)24(25,26)27/h4-16H,3H2,1-2H3;2-14H,1H3,(H2,28,31).
What are the key properties of ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide?
ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide has a molecular weight of 1000.01 g/mol, XLogP of 10.53, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 159776110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).