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

C15H16F3N5O2 — CID 56945953

IUPAC4,4,4-trifluoro-1-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(c2nc(-c3ncccn3)no2)CC1
InChIInChI=1S/C15H16F3N5O2/c16-15(17,18)5-2-11(24)23-8-3-10(4-9-23)14-21-13(22-25-14)12-19-6-1-7-20-12/h1,6-7,10H,2-5,8-9H2
InChIKeyZORLDIKSOBRMBW-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.58
Rot. Bonds4

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

4,4,4-trifluoro-1-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one (PubChem CID 56945953) has the molecular formula C15H16F3N5O2 and a molecular weight of 355.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
PubChem CID56945953
Molecular FormulaC15H16F3N5O2
Molecular Weight355.32 g/mol
Exact Mass355.13
IUPAC Name4,4,4-trifluoro-1-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(c2nc(-c3ncccn3)no2)CC1
InChIInChI=1S/C15H16F3N5O2/c16-15(17,18)5-2-11(24)23-8-3-10(4-9-23)14-21-13(22-25-14)12-19-6-1-7-20-12/h1,6-7,10H,2-5,8-9H2
InChIKeyZORLDIKSOBRMBW-UHFFFAOYSA-N
XLogP2.58
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one (CID 56945953) is 4,4,4-trifluoro-1-[4-(3-pyrimidin-2-yl-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-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ncccn3)no2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The InChIKey is ZORLDIKSOBRMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O2/c16-15(17,18)5-2-11(24)23-8-3-10(4-9-23)14-21-13(22-25-14)12-19-6-1-7-20-12/h1,6-7,10H,2-5,8-9H2.
What are the key properties of 4,4,4-trifluoro-1-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one has a molecular weight of 355.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 56945953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).