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

C23H19F6N3O3 — CID 42760422

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(-c2noc(C3CCCCN3C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C23H19F6N3O3/c1-34-17-7-5-13(6-8-17)19-30-20(35-31-19)18-4-2-3-9-32(18)21(33)14-10-15(22(24,25)26)12-16(11-14)23(27,28)29/h5-8,10-12,18H,2-4,9H2,1H3
InChIKeyZDHAKRUJDTWYRL-UHFFFAOYSA-N
MW499.41 g/mol
LogP6.15
Rot. Bonds4

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

[3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 42760422) has the molecular formula C23H19F6N3O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
PubChem CID42760422
Molecular FormulaC23H19F6N3O3
Molecular Weight499.41 g/mol
Exact Mass499.13
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(-c2noc(C3CCCCN3C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C23H19F6N3O3/c1-34-17-7-5-13(6-8-17)19-30-20(35-31-19)18-4-2-3-9-32(18)21(33)14-10-15(22(24,25)26)12-16(11-14)23(27,28)29/h5-8,10-12,18H,2-4,9H2,1H3
InChIKeyZDHAKRUJDTWYRL-UHFFFAOYSA-N
XLogP6.15
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 5012942
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-naphthalen-2-ylmethanone
CID 4202280
(3,5-dimethylphenyl)-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 75527838
(3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 95057454
(4-fluorophenyl)-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4258624
[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
CID 813034
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 42765232
[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 3369474
(2-fluorophenyl)-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 42760418
(3-fluorophenyl)-[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7236954
(4-methoxyphenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 813074
1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 812478

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 42760422) is [3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is COc1ccc(-c2noc(C3CCCCN3C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is ZDHAKRUJDTWYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O3/c1-34-17-7-5-13(6-8-17)19-30-20(35-31-19)18-4-2-3-9-32(18)21(33)14-10-15(22(24,25)26)12-16(11-14)23(27,28)29/h5-8,10-12,18H,2-4,9H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 499.41 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 42760422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).