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

C22H16ClF6N3O2 — CID 3581674

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-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(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C22H16ClF6N3O2/c23-17-5-3-12(4-6-17)18-30-19(34-31-18)13-2-1-7-32(11-13)20(33)14-8-15(21(24,25)26)10-16(9-14)22(27,28)29/h3-6,8-10,13H,1-2,7,11H2
InChIKeyGBXNXMOKFFFKTE-UHFFFAOYSA-N
MW503.83 g/mol
LogP6.45
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 3581674) has the molecular formula C22H16ClF6N3O2 and a molecular weight of 503.83 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
PubChem CID3581674
Molecular FormulaC22H16ClF6N3O2
Molecular Weight503.83 g/mol
Exact Mass503.08
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-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(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C22H16ClF6N3O2/c23-17-5-3-12(4-6-17)18-30-19(34-31-18)13-2-1-7-32(11-13)20(33)14-8-15(21(24,25)26)10-16(9-14)22(27,28)29/h3-6,8-10,13H,1-2,7,11H2
InChIKeyGBXNXMOKFFFKTE-UHFFFAOYSA-N
XLogP6.45
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.83
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 4045470
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4000498
[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4640264
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 3226157
[(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93100919
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 3294167
1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 3953724
N-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 4258615
N-[4-[5-[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 93071646
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 45498638
2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 119314824
(4-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone;sulfane
CID 160506516

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 3581674) is [3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-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(-c3ccc(Cl)cc3)no2)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is GBXNXMOKFFFKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF6N3O2/c23-17-5-3-12(4-6-17)18-30-19(34-31-18)13-2-1-7-32(11-13)20(33)14-8-15(21(24,25)26)10-16(9-14)22(27,28)29/h3-6,8-10,13H,1-2,7,11H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 503.83 g/mol, XLogP of 6.45, 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-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3581674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).