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

C21H17ClF3N3O2 — CID 3369474

IUPAC[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCCC1c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H17ClF3N3O2/c22-16-10-6-13(7-11-16)18-26-19(30-27-18)17-3-1-2-12-28(17)20(29)14-4-8-15(9-5-14)21(23,24)25/h4-11,17H,1-3,12H2
InChIKeyZDKGJGVNIVGVNV-UHFFFAOYSA-N
MW435.83 g/mol
LogP5.78
Rot. Bonds3

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

[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 3369474) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is [2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID3369474
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC Name[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCCC1c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H17ClF3N3O2/c22-16-10-6-13(7-11-16)18-26-19(30-27-18)17-3-1-2-12-28(17)20(29)14-4-8-15(9-5-14)21(23,24)25/h4-11,17H,1-3,12H2
InChIKeyZDKGJGVNIVGVNV-UHFFFAOYSA-N
XLogP5.78
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.83
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4240880
(4-tert-butylphenyl)-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 3983065
[3,5-bis(trifluoromethyl)phenyl]-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 5012942
[3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 42760422
[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclohexylmethanone
CID 7347777
[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 90564141
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 3557408
(2-chlorophenyl)-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4528792
(4-chlorophenyl)-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 3650782
1-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 812538
[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 42765296
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4212102

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 3369474) is [2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCCCC1c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of [2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZDKGJGVNIVGVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c22-16-10-6-13(7-11-16)18-26-19(30-27-18)17-3-1-2-12-28(17)20(29)14-4-8-15(9-5-14)21(23,24)25/h4-11,17H,1-3,12H2.
What are the key properties of [2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 435.83 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 3369474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).