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

C20H14F3N3O2S — CID 10693268

IUPAC1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline
SMILESCS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2nccc3ccccc23)cc1
InChIInChI=1S/C20H14F3N3O2S/c1-29(27,28)15-8-6-14(7-9-15)26-12-17(20(21,22)23)25-19(26)18-16-5-3-2-4-13(16)10-11-24-18/h2-12H,1H3
InChIKeyKIKYCSWMKGQRDZ-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.51
Rot. Bonds3

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

1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline (PubChem CID 10693268) has the molecular formula C20H14F3N3O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is 1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline.

Molecular Properties

Compound Name1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline
PubChem CID10693268
Molecular FormulaC20H14F3N3O2S
Molecular Weight417.41 g/mol
Exact Mass417.08
IUPAC Name1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline
SMILESCS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2nccc3ccccc23)cc1
InChIInChI=1S/C20H14F3N3O2S/c1-29(27,28)15-8-6-14(7-9-15)26-12-17(20(21,22)23)25-19(26)18-16-5-3-2-4-13(16)10-11-24-18/h2-12H,1H3
InChIKeyKIKYCSWMKGQRDZ-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 1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline?
The IUPAC name of 1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline (CID 10693268) is 1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline.
What is the SMILES notation for 1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline?
The canonical SMILES for 1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline is CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2nccc3ccccc23)cc1.
What is the InChIKey of 1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline?
The InChIKey is KIKYCSWMKGQRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S/c1-29(27,28)15-8-6-14(7-9-15)26-12-17(20(21,22)23)25-19(26)18-16-5-3-2-4-13(16)10-11-24-18/h2-12H,1H3.
What are the key properties of 1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline?
1-[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 1-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]isoquinoline is sourced from PubChem (CID 10693268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).