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

C29H28F3N3O3S — CID 15947395

IUPAC1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)ccc1-n1cc(C(=O)NCC(F)(F)F)nc1-c1ccccc1C(C)C
InChIInChI=1S/C29H28F3N3O3S/c1-18(2)23-10-5-6-11-24(23)27-34-25(28(36)33-17-29(30,31)32)16-35(27)26-13-12-21(14-19(26)3)20-8-7-9-22(15-20)39(4,37)38/h5-16,18H,17H2,1-4H3,(H,33,36)
InChIKeyFJYASTZNCHPMOQ-UHFFFAOYSA-N
MW555.62 g/mol
LogP6.33
Rot. Bonds7

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

1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (PubChem CID 15947395) has the molecular formula C29H28F3N3O3S and a molecular weight of 555.62 g/mol. Its IUPAC name is 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
PubChem CID15947395
Molecular FormulaC29H28F3N3O3S
Molecular Weight555.62 g/mol
Exact Mass555.18
IUPAC Name1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)ccc1-n1cc(C(=O)NCC(F)(F)F)nc1-c1ccccc1C(C)C
InChIInChI=1S/C29H28F3N3O3S/c1-18(2)23-10-5-6-11-24(23)27-34-25(28(36)33-17-29(30,31)32)16-35(27)26-13-12-21(14-19(26)3)20-8-7-9-22(15-20)39(4,37)38/h5-16,18H,17H2,1-4H3,(H,33,36)
InChIKeyFJYASTZNCHPMOQ-UHFFFAOYSA-N
XLogP6.33
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10479795, Example 456
CID 132260771
US11345666, Example 82
CID 146286590
US10479795, Example 452
CID 132260531
1-[3',5'-bis(trifluoromethyl)[1,1'-biphenyl]-4-yl]-N-[3-(methylsulfanyl)propyl]-1H-imidazole-5-carboxamide
CID 46081329
N-[3-(methylsulfanyl)propyl]-1-[2'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]-1H-imidazole-5-carboxamide
CID 46081577
N-[2-(benzylsulfanyl)ethyl]-1-[2'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]-1H-imidazole-5-carboxamide
CID 46081595
1-[3',5'-bis(trifluoromethyl)[1,1'-biphenyl]-4-yl]-N-[(thiophen-2-yl)methyl]-1H-imidazole-5-carboxamide
CID 46103128
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
7-[3-(Aminomethyl)phenyl]-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]purin-6-one
CID 18753894
1-((2R)-2-(1-(3'-(methylsulfonyl)biphenyl-4-yl)-2-(2-(trifluoromethyl)phenyl)-1H-imidazol-4-yl)pyrrolidin-1-yl)ethanone
CID 44176494
4-cyclopropyl-1-(3'-(methylsulfonyl)biphenyl-4-yl)-2-(2-(trifluoromethyl)phenyl)-1H-imidazole
CID 44177595

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The IUPAC name of 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (CID 15947395) is 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.
What is the SMILES notation for 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The canonical SMILES for 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-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-c1ccccc1C(C)C.
What is the InChIKey of 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The InChIKey is FJYASTZNCHPMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3S/c1-18(2)23-10-5-6-11-24(23)27-34-25(28(36)33-17-29(30,31)32)16-35(27)26-13-12-21(14-19(26)3)20-8-7-9-22(15-20)39(4,37)38/h5-16,18H,17H2,1-4H3,(H,33,36).
What are the key properties of 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide has a molecular weight of 555.62 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is sourced from PubChem (CID 15947395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).