2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C20H18F3N3OS — CID 4141112

IUPAC2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(-n2ccnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C20H18F3N3OS/c1-13-5-3-8-17(14(13)2)26-10-9-24-19(26)28-12-18(27)25-16-7-4-6-15(11-16)20(21,22)23/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeyRWBAEZRZTOMEBR-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.24
Rot. Bonds5

About 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4141112) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID4141112
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(-n2ccnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C20H18F3N3OS/c1-13-5-3-8-17(14(13)2)26-10-9-24-19(26)28-12-18(27)25-16-7-4-6-15(11-16)20(21,22)23/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeyRWBAEZRZTOMEBR-UHFFFAOYSA-N
XLogP5.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 4141112) is 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1cccc(-n2ccnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RWBAEZRZTOMEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c1-13-5-3-8-17(14(13)2)26-10-9-24-19(26)28-12-18(27)25-16-7-4-6-15(11-16)20(21,22)23/h3-11H,12H2,1-2H3,(H,25,27).
What are the key properties of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 405.45 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4141112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).