[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone

C26H21ClF2N4O2 — CID 46099889

IUPAC[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CCN(Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1
InChIInChI=1S/C26H21ClF2N4O2/c27-21-6-2-5-19(12-21)25-30-24(31-35-25)18-4-1-3-17(11-18)16-32-7-9-33(10-8-32)26(34)20-13-22(28)15-23(29)14-20/h1-6,11-15H,7-10,16H2
InChIKeyVEEOONQDCHZZIH-UHFFFAOYSA-N
MW494.93 g/mol
LogP5.29
Rot. Bonds5

About [4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone

[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone (PubChem CID 46099889) has the molecular formula C26H21ClF2N4O2 and a molecular weight of 494.93 g/mol. Its IUPAC name is [4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
PubChem CID46099889
Molecular FormulaC26H21ClF2N4O2
Molecular Weight494.93 g/mol
Exact Mass494.13
IUPAC Name[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CCN(Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1
InChIInChI=1S/C26H21ClF2N4O2/c27-21-6-2-5-19(12-21)25-30-24(31-35-25)18-4-1-3-17(11-18)16-32-7-9-33(10-8-32)26(34)20-13-22(28)15-23(29)14-20/h1-6,11-15H,7-10,16H2
InChIKeyVEEOONQDCHZZIH-UHFFFAOYSA-N
XLogP5.29
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(1H-indol-7-yl)methanone
CID 46099855
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 42692089
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42692102
[4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 52677697
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 53327739
4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid
CID 91120942
2-(4-fluorophenoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone
CID 46099894
(2R)-2-[3-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]propanenitrile
CID 98423332
(4-fluorophenyl)-[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 36954997
(3-fluorophenyl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 34823029
(3-fluorophenyl)-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 42879634
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51176978

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone?
The IUPAC name of [4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone (CID 46099889) is [4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone.
What is the SMILES notation for [4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone?
The canonical SMILES for [4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone is O=C(c1cc(F)cc(F)c1)N1CCN(Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1.
What is the InChIKey of [4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone?
The InChIKey is VEEOONQDCHZZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N4O2/c27-21-6-2-5-19(12-21)25-30-24(31-35-25)18-4-1-3-17(11-18)16-32-7-9-33(10-8-32)26(34)20-13-22(28)15-23(29)14-20/h1-6,11-15H,7-10,16H2.
What are the key properties of [4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone?
[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone has a molecular weight of 494.93 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone is sourced from PubChem (CID 46099889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).