4,4,4-trifluoro-1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one

C17H22F3N5O2 — CID 126820249

IUPAC4,4,4-trifluoro-1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one
SMILESCC(C)c1nc(C2CCN(C(=O)CC(n3cccn3)C(F)(F)F)CC2)no1
InChIInChI=1S/C17H22F3N5O2/c1-11(2)16-22-15(23-27-16)12-4-8-24(9-5-12)14(26)10-13(17(18,19)20)25-7-3-6-21-25/h3,6-7,11-13H,4-5,8-10H2,1-2H3
InChIKeyLWIMSNNVIFQXFP-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.29
Rot. Bonds5

About 4,4,4-trifluoro-1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one

4,4,4-trifluoro-1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one (PubChem CID 126820249) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one
PubChem CID126820249
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC Name4,4,4-trifluoro-1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one
SMILESCC(C)c1nc(C2CCN(C(=O)CC(n3cccn3)C(F)(F)F)CC2)no1
InChIInChI=1S/C17H22F3N5O2/c1-11(2)16-22-15(23-27-16)12-4-8-24(9-5-12)14(26)10-13(17(18,19)20)25-7-3-6-21-25/h3,6-7,11-13H,4-5,8-10H2,1-2H3
InChIKeyLWIMSNNVIFQXFP-UHFFFAOYSA-N
XLogP3.29
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.29
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-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one (CID 126820249) is 4,4,4-trifluoro-1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one is CC(C)c1nc(C2CCN(C(=O)CC(n3cccn3)C(F)(F)F)CC2)no1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one?
The InChIKey is LWIMSNNVIFQXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-11(2)16-22-15(23-27-16)12-4-8-24(9-5-12)14(26)10-13(17(18,19)20)25-7-3-6-21-25/h3,6-7,11-13H,4-5,8-10H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one?
4,4,4-trifluoro-1-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one has a molecular weight of 385.39 g/mol, XLogP of 3.29, 5 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-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 126820249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).