1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile

C28H30FN5O2 — CID 58002619

IUPAC1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESCc1ccc(C2CC(c3nc(-c4cccc(F)c4)no3)CN(C(=O)N3CCC(C#N)CC3)C2)cc1C
InChIInChI=1S/C28H30FN5O2/c1-18-6-7-21(12-19(18)2)23-13-24(27-31-26(32-36-27)22-4-3-5-25(29)14-22)17-34(16-23)28(35)33-10-8-20(15-30)9-11-33/h3-7,12,14,20,23-24H,8-11,13,16-17H2,1-2H3
InChIKeyMEXMXECDBSTBLW-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.42
Rot. Bonds3

About 1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile

1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile (PubChem CID 58002619) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile
PubChem CID58002619
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESCc1ccc(C2CC(c3nc(-c4cccc(F)c4)no3)CN(C(=O)N3CCC(C#N)CC3)C2)cc1C
InChIInChI=1S/C28H30FN5O2/c1-18-6-7-21(12-19(18)2)23-13-24(27-31-26(32-36-27)22-4-3-5-25(29)14-22)17-34(16-23)28(35)33-10-8-20(15-30)9-11-33/h3-7,12,14,20,23-24H,8-11,13,16-17H2,1-2H3
InChIKeyMEXMXECDBSTBLW-UHFFFAOYSA-N
XLogP5.42
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,4-dimethylphenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 58002259
1-[3-(3-ethenyl-4-methylphenyl)-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 143810882
[1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate
CID 67084335
1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 70997611
2-ethyl-1-[(3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 52839769
1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 95161118
[(3S,5S)-3-(4-ethylphenyl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 42629041
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671
4-acetyl-2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]benzonitrile
CID 133457282
(3R)-N-[(2S)-butan-2-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 95283267
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 71456522
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methoxypiperidin-1-yl)methanone
CID 71451194

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile (CID 58002619) is 1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile is Cc1ccc(C2CC(c3nc(-c4cccc(F)c4)no3)CN(C(=O)N3CCC(C#N)CC3)C2)cc1C.
What is the InChIKey of 1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The InChIKey is MEXMXECDBSTBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-18-6-7-21(12-19(18)2)23-13-24(27-31-26(32-36-27)22-4-3-5-25(29)14-22)17-34(16-23)28(35)33-10-8-20(15-30)9-11-33/h3-7,12,14,20,23-24H,8-11,13,16-17H2,1-2H3.
What are the key properties of 1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile has a molecular weight of 487.58 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 58002619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).