1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

C17H17ClF3N3O2 — CID 56946054

IUPAC1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(c2nc(-c3cccc(Cl)c3)no2)CC1
InChIInChI=1S/C17H17ClF3N3O2/c18-13-3-1-2-12(10-13)15-22-16(26-23-15)11-5-8-24(9-6-11)14(25)4-7-17(19,20)21/h1-3,10-11H,4-9H2
InChIKeyNHNFKXXQAZNZFZ-UHFFFAOYSA-N
MW387.79 g/mol
LogP4.44
Rot. Bonds4

About 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 56946054) has the molecular formula C17H17ClF3N3O2 and a molecular weight of 387.79 g/mol. Its IUPAC name is 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID56946054
Molecular FormulaC17H17ClF3N3O2
Molecular Weight387.79 g/mol
Exact Mass387.10
IUPAC Name1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(c2nc(-c3cccc(Cl)c3)no2)CC1
InChIInChI=1S/C17H17ClF3N3O2/c18-13-3-1-2-12(10-13)15-22-16(26-23-15)11-5-8-24(9-6-11)14(25)4-7-17(19,20)21/h1-3,10-11H,4-9H2
InChIKeyNHNFKXXQAZNZFZ-UHFFFAOYSA-N
XLogP4.44
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 56946054) is 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CCC(c2nc(-c3cccc(Cl)c3)no2)CC1.
What is the InChIKey of 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is NHNFKXXQAZNZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2/c18-13-3-1-2-12(10-13)15-22-16(26-23-15)11-5-8-24(9-6-11)14(25)4-7-17(19,20)21/h1-3,10-11H,4-9H2.
What are the key properties of 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 387.79 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 56946054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).