5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole

C13H12F3N3O — CID 103832702

IUPAC5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
SMILESFc1cc(-c2noc([C@@H]3CCCCN3)n2)cc(F)c1F
InChIInChI=1S/C13H12F3N3O/c14-8-5-7(6-9(15)11(8)16)12-18-13(20-19-12)10-3-1-2-4-17-10/h5-6,10,17H,1-4H2/t10-/m0/s1
InChIKeySCBORRXKOLNDAV-JTQLQIEISA-N
MW283.25 g/mol
LogP2.97
Rot. Bonds2

About 5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole

5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole (PubChem CID 103832702) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
PubChem CID103832702
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
SMILESFc1cc(-c2noc([C@@H]3CCCCN3)n2)cc(F)c1F
InChIInChI=1S/C13H12F3N3O/c14-8-5-7(6-9(15)11(8)16)12-18-13(20-19-12)10-3-1-2-4-17-10/h5-6,10,17H,1-4H2/t10-/m0/s1
InChIKeySCBORRXKOLNDAV-JTQLQIEISA-N
XLogP2.97
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915031
3-(4-fluoro-3-methylphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93350964
2,6-dimethyl-4-[5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136854683
2-fluoro-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136810089
3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 3998388
3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915212
5-[(2R)-piperidin-2-yl]-3-quinoxalin-6-yl-1,2,4-oxadiazole
CID 104914946
4-(5-piperidin-2-yl-1,2,4-oxadiazol-3-yl)phenol
CID 135973873
3-(4-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 75526655
5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 64560736
3-(furan-3-yl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914944
2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136746254

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole (CID 103832702) is 5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole is Fc1cc(-c2noc([C@@H]3CCCCN3)n2)cc(F)c1F.
What is the InChIKey of 5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole?
The InChIKey is SCBORRXKOLNDAV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12F3N3O/c14-8-5-7(6-9(15)11(8)16)12-18-13(20-19-12)10-3-1-2-4-17-10/h5-6,10,17H,1-4H2/t10-/m0/s1.
What are the key properties of 5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole?
5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole has a molecular weight of 283.25 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103832702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).