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

C18H24F3N3O3 — CID 142218654

IUPAC3-[(3S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(CCCOC2C(C)CC(c3noc(C(F)(F)F)n3)C[C@@H]2C)on1
InChIInChI=1S/C18H24F3N3O3/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/h9-11,13,15H,4-8H2,1-3H3/t10-,11?,13?,15?/m0/s1
InChIKeyVKSXHPSVVSXGFD-GUBZZMJBSA-N
MW387.40 g/mol
LogP4.55
Rot. Bonds6

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

3-[(3S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 142218654) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[(3S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID142218654
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Name3-[(3S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(CCCOC2C(C)CC(c3noc(C(F)(F)F)n3)C[C@@H]2C)on1
InChIInChI=1S/C18H24F3N3O3/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/h9-11,13,15H,4-8H2,1-3H3/t10-,11?,13?,15?/m0/s1
InChIKeyVKSXHPSVVSXGFD-GUBZZMJBSA-N
XLogP4.55
TPSA74.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 142218654) is 3-[(3S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cc(CCCOC2C(C)CC(c3noc(C(F)(F)F)n3)C[C@@H]2C)on1.
What is the InChIKey of 3-[(3S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is VKSXHPSVVSXGFD-GUBZZMJBSA-N. The full InChI is InChI=1S/C18H24F3N3O3/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/h9-11,13,15H,4-8H2,1-3H3/t10-,11?,13?,15?/m0/s1.
What are the key properties of 3-[(3S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[(3S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 387.40 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]cyclohexyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 142218654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).