(2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

C23H23F2N3O2 — CID 656001

IUPAC(2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCC(C)c1ccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)cc1
InChIInChI=1S/C23H23F2N3O2/c1-14(2)15-5-7-16(8-6-15)21-26-22(30-27-21)17-4-3-11-28(13-17)23(29)19-10-9-18(24)12-20(19)25/h5-10,12,14,17H,3-4,11,13H2,1-2H3
InChIKeyLPKNTXMKEYFBRX-UHFFFAOYSA-N
MW411.45 g/mol
LogP5.16
Rot. Bonds4

About (2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

(2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 656001) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
PubChem CID656001
Molecular FormulaC23H23F2N3O2
Molecular Weight411.45 g/mol
Exact Mass411.18
IUPAC Name(2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCC(C)c1ccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)cc1
InChIInChI=1S/C23H23F2N3O2/c1-14(2)15-5-7-16(8-6-15)21-26-22(30-27-21)17-4-3-11-28(13-17)23(29)19-10-9-18(24)12-20(19)25/h5-10,12,14,17H,3-4,11,13H2,1-2H3
InChIKeyLPKNTXMKEYFBRX-UHFFFAOYSA-N
XLogP5.16
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Adx 47273
CID 11383075
{3-[3-(4-Fluoro-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-m-tolyl-methanone
CID 3225896
[4-[3-(Diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 44523979
Cyclohexyl-{3-[3-(4-fluoro-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-methanone
CID 649787
1-(4-Fluorobenzoyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidine
CID 3602027
[4-[3-(Dimethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 44523934
5-[(3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 46877985
N-[3-[benzyl(methyl)amino]-2,2-dimethyl-3-oxopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 164881504
N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 164881583
(2,6-Difluoro-phenyl)-[3-(3-p-tolyl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-methanone
CID 644946
1-{4-[3-(4-Fluoro-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-2-phenyl-ethanone
CID 654525
(2-methylphenyl)-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 812578

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 656001) is (2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is CC(C)c1ccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)cc1.
What is the InChIKey of (2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is LPKNTXMKEYFBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2/c1-14(2)15-5-7-16(8-6-15)21-26-22(30-27-21)17-4-3-11-28(13-17)23(29)19-10-9-18(24)12-20(19)25/h5-10,12,14,17H,3-4,11,13H2,1-2H3.
What are the key properties of (2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
(2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 411.45 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 656001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).