3-[(4S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C18H20F3N3O3 — CID 86346641

About 3-[(4S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[(4S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 86346641) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 3-[(4S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[(4S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
• PubChem CID: 86346641
• Molecular Formula: C18H20F3N3O3
• Molecular Weight: 383.37 g/mol
• Exact Mass: 383.15
• IUPAC Name: 3-[(4S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
• SMILES: CC1=CC(c2noc(C(F)(F)F)n2)=CC(C)[C@@H]1OCCCc1cc(C)no1
• InChI: InChI=1S/C18H20F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-10,15H,4-6H2,1-3H3/t10?,15-/m0/s1
• InChIKey: RKFKMKKNVTUUED-WRXSAAJRSA-N
• XLogP: 4.38
• TPSA: 74.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.37
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

The IUPAC name of 3-[(4S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 86346641) is 3-[(4S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

What is the SMILES notation for 3-[(4S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

The canonical SMILES for 3-[(4S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is CC1=CC(c2noc(C(F)(F)F)n2)=CC(C)[C@@H]1OCCCc1cc(C)no1.

What is the InChIKey of 3-[(4S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

The InChIKey is RKFKMKKNVTUUED-WRXSAAJRSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-10,15H,4-6H2,1-3H3/t10?,15-/m0/s1.

What are the key properties of 3-[(4S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

3-[(4S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 383.37 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 86346641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).