5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one

C22H23FN4O2 — CID 139013919

IUPAC5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one
SMILESCc1ccc(N2CC(c3nc(-c4ccc(CN)cc4F)no3)CCC2=O)cc1C
InChIInChI=1S/C22H23FN4O2/c1-13-3-6-17(9-14(13)2)27-12-16(5-8-20(27)28)22-25-21(26-29-22)18-7-4-15(11-24)10-19(18)23/h3-4,6-7,9-10,16H,5,8,11-12,24H2,1-2H3
InChIKeyRVQHHMGNRFAXOL-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.86
Rot. Bonds4

About 5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one

5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one (PubChem CID 139013919) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one.

Molecular Properties

Compound Name5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one
PubChem CID139013919
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one
SMILESCc1ccc(N2CC(c3nc(-c4ccc(CN)cc4F)no3)CCC2=O)cc1C
InChIInChI=1S/C22H23FN4O2/c1-13-3-6-17(9-14(13)2)27-12-16(5-8-20(27)28)22-25-21(26-29-22)18-7-4-15(11-24)10-19(18)23/h3-4,6-7,9-10,16H,5,8,11-12,24H2,1-2H3
InChIKeyRVQHHMGNRFAXOL-UHFFFAOYSA-N
XLogP3.86
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 16956788
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride
CID 120892896
1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16956804
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-propylphenyl)pyrrolidin-2-one
CID 120893123
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 41015909
4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 53083530
N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
CID 46380460
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 93492767
4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 53206038
1-(4-fluorophenyl)-4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16956772
5-(aminomethyl)-3-[3-fluoro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,3-oxazolidin-2-one
CID 142879229
4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 16955900

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one?
The IUPAC name of 5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one (CID 139013919) is 5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one.
What is the SMILES notation for 5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one?
The canonical SMILES for 5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one is Cc1ccc(N2CC(c3nc(-c4ccc(CN)cc4F)no3)CCC2=O)cc1C.
What is the InChIKey of 5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one?
The InChIKey is RVQHHMGNRFAXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-13-3-6-17(9-14(13)2)27-12-16(5-8-20(27)28)22-25-21(26-29-22)18-7-4-15(11-24)10-19(18)23/h3-4,6-7,9-10,16H,5,8,11-12,24H2,1-2H3.
What are the key properties of 5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one?
5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one has a molecular weight of 394.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one is sourced from PubChem (CID 139013919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).