5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole

C27H23F6N5O — CID 87330325

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nc(C(Cc3cccnc3N3CCCCC3)c3cccnc3)no2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F6N5O/c28-26(29,30)20-12-19(13-21(15-20)27(31,32)33)25-36-23(37-39-25)22(18-7-4-8-34-16-18)14-17-6-5-9-35-24(17)38-10-2-1-3-11-38/h4-9,12-13,15-16,22H,1-3,10-11,14H2
InChIKeyUFQIJZALSSATLK-UHFFFAOYSA-N
MW547.50 g/mol
LogP6.93
Rot. Bonds6

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole

5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole (PubChem CID 87330325) has the molecular formula C27H23F6N5O and a molecular weight of 547.50 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole
PubChem CID87330325
Molecular FormulaC27H23F6N5O
Molecular Weight547.50 g/mol
Exact Mass547.18
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nc(C(Cc3cccnc3N3CCCCC3)c3cccnc3)no2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F6N5O/c28-26(29,30)20-12-19(13-21(15-20)27(31,32)33)25-36-23(37-39-25)22(18-7-4-8-34-16-18)14-17-6-5-9-35-24(17)38-10-2-1-3-11-38/h4-9,12-13,15-16,22H,1-3,10-11,14H2
InChIKeyUFQIJZALSSATLK-UHFFFAOYSA-N
XLogP6.93
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole (CID 87330325) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole is FC(F)(F)c1cc(-c2nc(C(Cc3cccnc3N3CCCCC3)c3cccnc3)no2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole?
The InChIKey is UFQIJZALSSATLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N5O/c28-26(29,30)20-12-19(13-21(15-20)27(31,32)33)25-36-23(37-39-25)22(18-7-4-8-34-16-18)14-17-6-5-9-35-24(17)38-10-2-1-3-11-38/h4-9,12-13,15-16,22H,1-3,10-11,14H2.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole?
5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole has a molecular weight of 547.50 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-yl-3-pyridinyl)-1-pyridin-3-ylethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 87330325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).