(3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone

C22H20F3N3O2 — CID 53327767

IUPAC(3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESO=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCCC(Cc2ccccc2)C1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)21-26-19(27-30-21)17-9-4-10-18(13-17)20(29)28-11-5-8-16(14-28)12-15-6-2-1-3-7-15/h1-4,6-7,9-10,13,16H,5,8,11-12,14H2
InChIKeyBJKNNPPSYXSKKX-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.85
Rot. Bonds4

About (3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone

(3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (PubChem CID 53327767) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is (3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.

Molecular Properties

Compound Name(3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
PubChem CID53327767
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name(3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESO=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCCC(Cc2ccccc2)C1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)21-26-19(27-30-21)17-9-4-10-18(13-17)20(29)28-11-5-8-16(14-28)12-15-6-2-1-3-7-15/h1-4,6-7,9-10,13,16H,5,8,11-12,14H2
InChIKeyBJKNNPPSYXSKKX-UHFFFAOYSA-N
XLogP4.85
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The IUPAC name of (3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (CID 53327767) is (3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.
What is the SMILES notation for (3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The canonical SMILES for (3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCCC(Cc2ccccc2)C1.
What is the InChIKey of (3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The InChIKey is BJKNNPPSYXSKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c23-22(24,25)21-26-19(27-30-21)17-9-4-10-18(13-17)20(29)28-11-5-8-16(14-28)12-15-6-2-1-3-7-15/h1-4,6-7,9-10,13,16H,5,8,11-12,14H2.
What are the key properties of (3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
(3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone has a molecular weight of 415.42 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is sourced from PubChem (CID 53327767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).