5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride

C17H21ClF2N4O — CID 120841550

IUPAC5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.FC1(F)CNC(c2nc(-c3ccc(N4CCCCC4)cc3)no2)C1
InChIInChI=1S/C17H20F2N4O.ClH/c18-17(19)10-14(20-11-17)16-21-15(22-24-16)12-4-6-13(7-5-12)23-8-2-1-3-9-23;/h4-7,14,20H,1-3,8-11H2;1H
InChIKeyKSLNHVBIRHZWHO-UHFFFAOYSA-N
MW370.83 g/mol
LogP3.82
Rot. Bonds3

About 5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride

5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120841550) has the molecular formula C17H21ClF2N4O and a molecular weight of 370.83 g/mol. Its IUPAC name is 5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120841550
Molecular FormulaC17H21ClF2N4O
Molecular Weight370.83 g/mol
Exact Mass370.14
IUPAC Name5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.FC1(F)CNC(c2nc(-c3ccc(N4CCCCC4)cc3)no2)C1
InChIInChI=1S/C17H20F2N4O.ClH/c18-17(19)10-14(20-11-17)16-21-15(22-24-16)12-4-6-13(7-5-12)23-8-2-1-3-9-23;/h4-7,14,20H,1-3,8-11H2;1H
InChIKeyKSLNHVBIRHZWHO-UHFFFAOYSA-N
XLogP3.82
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-azaspiro[2.4]heptan-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 120841555
3-(3-chlorophenyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120835832
5-(4,4-difluoropyrrolidin-2-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
CID 120892327
3-(4-piperidin-1-ylphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120841552
5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120836778
5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 120835482
3-(4-fluorophenyl)-5-piperidin-1-yl-1,2,4-oxadiazole;hydrochloride
CID 142694106
5-[(4-fluorophenyl)methyl]-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 50769641
ethane;3-pyridin-4-yl-5-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole
CID 143910207
5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-ethyl-1,2,4-oxadiazole
CID 110203246
(4-methylphenyl)-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120841626
5-(3-fluorophenyl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 50769550

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride (CID 120841550) is 5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride is Cl.FC1(F)CNC(c2nc(-c3ccc(N4CCCCC4)cc3)no2)C1.
What is the InChIKey of 5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is KSLNHVBIRHZWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O.ClH/c18-17(19)10-14(20-11-17)16-21-15(22-24-16)12-4-6-13(7-5-12)23-8-2-1-3-9-23;/h4-7,14,20H,1-3,8-11H2;1H.
What are the key properties of 5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride?
5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 370.83 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120841550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).