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

C22H17F6N3O2 — CID 4045470

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(c2nc(-c3ccccc3)no2)C1
InChIInChI=1S/C22H17F6N3O2/c23-21(24,25)16-9-15(10-17(11-16)22(26,27)28)20(32)31-8-4-7-14(12-31)19-29-18(30-33-19)13-5-2-1-3-6-13/h1-3,5-6,9-11,14H,4,7-8,12H2
InChIKeyDYQPQMOIDKBKIN-UHFFFAOYSA-N
MW469.39 g/mol
LogP5.79
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (PubChem CID 4045470) has the molecular formula C22H17F6N3O2 and a molecular weight of 469.39 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
PubChem CID4045470
Molecular FormulaC22H17F6N3O2
Molecular Weight469.39 g/mol
Exact Mass469.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(c2nc(-c3ccccc3)no2)C1
InChIInChI=1S/C22H17F6N3O2/c23-21(24,25)16-9-15(10-17(11-16)22(26,27)28)20(32)31-8-4-7-14(12-31)19-29-18(30-33-19)13-5-2-1-3-6-13/h1-3,5-6,9-11,14H,4,7-8,12H2
InChIKeyDYQPQMOIDKBKIN-UHFFFAOYSA-N
XLogP5.79
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.39
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4640264
[3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3581674
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4000498
(3,4-dichlorophenyl)-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 5126087
[(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93100919
[3,5-bis(trifluoromethyl)phenyl]-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 5012942
N-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 4258615
[(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 1456159
(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-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 71784468
(3-fluorophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226144
(3,5-dimethoxyphenyl)-[(3R)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456031

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (CID 4045470) is [3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(c2nc(-c3ccccc3)no2)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is DYQPQMOIDKBKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N3O2/c23-21(24,25)16-9-15(10-17(11-16)22(26,27)28)20(32)31-8-4-7-14(12-31)19-29-18(30-33-19)13-5-2-1-3-6-13/h1-3,5-6,9-11,14H,4,7-8,12H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 469.39 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 4045470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).