3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline

C20H14F3N3O2S — CID 10740669

IUPAC3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline
SMILESCS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cc3ccccc3cn2)cc1
InChIInChI=1S/C20H14F3N3O2S/c1-29(27,28)16-8-6-15(7-9-16)26-12-18(20(21,22)23)25-19(26)17-10-13-4-2-3-5-14(13)11-24-17/h2-12H,1H3
InChIKeyPFHQSXBMDDAXOJ-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.51
Rot. Bonds3

About 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline

3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline (PubChem CID 10740669) has the molecular formula C20H14F3N3O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline.

Molecular Properties

Compound Name3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline
PubChem CID10740669
Molecular FormulaC20H14F3N3O2S
Molecular Weight417.41 g/mol
Exact Mass417.08
IUPAC Name3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline
SMILESCS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cc3ccccc3cn2)cc1
InChIInChI=1S/C20H14F3N3O2S/c1-29(27,28)16-8-6-15(7-9-16)26-12-18(20(21,22)23)25-19(26)17-10-13-4-2-3-5-14(13)11-24-17/h2-12H,1H3
InChIKeyPFHQSXBMDDAXOJ-UHFFFAOYSA-N
XLogP4.51
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline?
The IUPAC name of 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline (CID 10740669) is 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline.
What is the SMILES notation for 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline?
The canonical SMILES for 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline is CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cc3ccccc3cn2)cc1.
What is the InChIKey of 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline?
The InChIKey is PFHQSXBMDDAXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S/c1-29(27,28)16-8-6-15(7-9-16)26-12-18(20(21,22)23)25-19(26)17-10-13-4-2-3-5-14(13)11-24-17/h2-12H,1H3.
What are the key properties of 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline?
3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline has a molecular weight of 417.41 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline is sourced from PubChem (CID 10740669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).