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

C21H17BrF3N3O2 — CID 93100919

IUPAC[(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@@H](c2nc(-c3ccc(Br)cc3)no2)C1
InChIInChI=1S/C21H17BrF3N3O2/c22-17-9-5-13(6-10-17)18-26-19(30-27-18)15-2-1-11-28(12-15)20(29)14-3-7-16(8-4-14)21(23,24)25/h3-10,15H,1-2,11-12H2/t15-/m1/s1
InChIKeyZHQBDJIJZOROFS-OAHLLOKOSA-N
MW480.28 g/mol
LogP5.54
Rot. Bonds3

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

[(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 93100919) has the molecular formula C21H17BrF3N3O2 and a molecular weight of 480.28 g/mol. Its IUPAC name is [(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID93100919
Molecular FormulaC21H17BrF3N3O2
Molecular Weight480.28 g/mol
Exact Mass479.05
IUPAC Name[(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@@H](c2nc(-c3ccc(Br)cc3)no2)C1
InChIInChI=1S/C21H17BrF3N3O2/c22-17-9-5-13(6-10-17)18-26-19(30-27-18)15-2-1-11-28(12-15)20(29)14-3-7-16(8-4-14)21(23,24)25/h3-10,15H,1-2,11-12H2/t15-/m1/s1
InChIKeyZHQBDJIJZOROFS-OAHLLOKOSA-N
XLogP5.54
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.28
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 3975771
(4-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone;sulfane
CID 160506516
[3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3581674
[3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 4045470
(4-bromophenyl)-[(3R)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 1457358
(4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 1457355
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4000498
(4-fluorophenyl)-[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456768
[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4640264
N-[4-[5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 92897412
[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 53064640
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 3553771

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 93100919) is [(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@@H](c2nc(-c3ccc(Br)cc3)no2)C1.
What is the InChIKey of [(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZHQBDJIJZOROFS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H17BrF3N3O2/c22-17-9-5-13(6-10-17)18-26-19(30-27-18)15-2-1-11-28(12-15)20(29)14-3-7-16(8-4-14)21(23,24)25/h3-10,15H,1-2,11-12H2/t15-/m1/s1.
What are the key properties of [(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 480.28 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 93100919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).