3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole

C20H20F3N3O3S — CID 24743699

IUPAC3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H20F3N3O3S/c1-12-19(13(2)29-24-12)30(27,28)26-11-17(14-6-8-25(3)9-7-14)16-10-15(20(21,22)23)4-5-18(16)26/h4-6,10-11H,7-9H2,1-3H3
InChIKeyKJUQEWVMNIZADB-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.22
Rot. Bonds3

About 3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole

3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole (PubChem CID 24743699) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole
PubChem CID24743699
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H20F3N3O3S/c1-12-19(13(2)29-24-12)30(27,28)26-11-17(14-6-8-25(3)9-7-14)16-10-15(20(21,22)23)4-5-18(16)26/h4-6,10-11H,7-9H2,1-3H3
InChIKeyKJUQEWVMNIZADB-UHFFFAOYSA-N
XLogP4.22
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole (CID 24743699) is 3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole?
The InChIKey is KJUQEWVMNIZADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-12-19(13(2)29-24-12)30(27,28)26-11-17(14-6-8-25(3)9-7-14)16-10-15(20(21,22)23)4-5-18(16)26/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole?
3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole has a molecular weight of 439.46 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole is sourced from PubChem (CID 24743699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).