4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one

C17H18F3N3O2 — CID 56945951

IUPAC4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)9-6-14(24)23-10-7-13(8-11-23)16-21-15(22-25-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyROEPMLPFAFHQCH-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.79
Rot. Bonds4

About 4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one (PubChem CID 56945951) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
PubChem CID56945951
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)9-6-14(24)23-10-7-13(8-11-23)16-21-15(22-25-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyROEPMLPFAFHQCH-UHFFFAOYSA-N
XLogP3.79
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one (CID 56945951) is 4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccccc3)no2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The InChIKey is ROEPMLPFAFHQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c18-17(19,20)9-6-14(24)23-10-7-13(8-11-23)16-21-15(22-25-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2.
What are the key properties of 4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one has a molecular weight of 353.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 56945951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).