3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole

C21H23F3N2O2S — CID 123721328

IUPAC3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole
SMILESCCCS(=O)(=O)c1ccccc1-c1nc2c(n1C)CCC(C)=CC(C(F)(F)F)=C2
InChIInChI=1S/C21H23F3N2O2S/c1-4-11-29(27,28)19-8-6-5-7-16(19)20-25-17-13-15(21(22,23)24)12-14(2)9-10-18(17)26(20)3/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyGKHRVXNOXWENJR-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.11
Rot. Bonds4

About 3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole

3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole (PubChem CID 123721328) has the molecular formula C21H23F3N2O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is 3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole.

Molecular Properties

Compound Name3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole
PubChem CID123721328
Molecular FormulaC21H23F3N2O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC Name3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole
SMILESCCCS(=O)(=O)c1ccccc1-c1nc2c(n1C)CCC(C)=CC(C(F)(F)F)=C2
InChIInChI=1S/C21H23F3N2O2S/c1-4-11-29(27,28)19-8-6-5-7-16(19)20-25-17-13-15(21(22,23)24)12-14(2)9-10-18(17)26(20)3/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyGKHRVXNOXWENJR-UHFFFAOYSA-N
XLogP5.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole?
The IUPAC name of 3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole (CID 123721328) is 3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole.
What is the SMILES notation for 3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole?
The canonical SMILES for 3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole is CCCS(=O)(=O)c1ccccc1-c1nc2c(n1C)CCC(C)=CC(C(F)(F)F)=C2.
What is the InChIKey of 3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole?
The InChIKey is GKHRVXNOXWENJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2S/c1-4-11-29(27,28)19-8-6-5-7-16(19)20-25-17-13-15(21(22,23)24)12-14(2)9-10-18(17)26(20)3/h5-8,12-13H,4,9-11H2,1-3H3.
What are the key properties of 3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole?
3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole has a molecular weight of 424.49 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(2-propylsulfonylphenyl)-8-(trifluoromethyl)-4,5-dihydrocycloocta[d]imidazole is sourced from PubChem (CID 123721328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).