1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone

C27H23F3N2OS — CID 5111062

IUPAC1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone
SMILESCc1ccc(C(=O)Cn2cc(-c3ccc(C)cc3)nc2SCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H23F3N2OS/c1-18-3-9-21(10-4-18)24-15-32(16-25(33)22-11-5-19(2)6-12-22)26(31-24)34-17-20-7-13-23(14-8-20)27(28,29)30/h3-15H,16-17H2,1-2H3
InChIKeyADOCROZTAICRSJ-UHFFFAOYSA-N
MW480.56 g/mol
LogP7.36
Rot. Bonds7

About 1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone

1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone (PubChem CID 5111062) has the molecular formula C27H23F3N2OS and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone
PubChem CID5111062
Molecular FormulaC27H23F3N2OS
Molecular Weight480.56 g/mol
Exact Mass480.15
IUPAC Name1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone
SMILESCc1ccc(C(=O)Cn2cc(-c3ccc(C)cc3)nc2SCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H23F3N2OS/c1-18-3-9-21(10-4-18)24-15-32(16-25(33)22-11-5-19(2)6-12-22)26(31-24)34-17-20-7-13-23(14-8-20)27(28,29)30/h3-15H,16-17H2,1-2H3
InChIKeyADOCROZTAICRSJ-UHFFFAOYSA-N
XLogP7.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone (CID 5111062) is 1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone is Cc1ccc(C(=O)Cn2cc(-c3ccc(C)cc3)nc2SCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone?
The InChIKey is ADOCROZTAICRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2OS/c1-18-3-9-21(10-4-18)24-15-32(16-25(33)22-11-5-19(2)6-12-22)26(31-24)34-17-20-7-13-23(14-8-20)27(28,29)30/h3-15H,16-17H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone?
1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone has a molecular weight of 480.56 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]ethanone is sourced from PubChem (CID 5111062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).