1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C23H21Cl2FN4O3 — CID 55923629

IUPAC1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1cc(-c2noc(CCC(=O)N3CCN(C(=O)c4cccc(Cl)c4Cl)CC3)n2)ccc1F
InChIInChI=1S/C23H21Cl2FN4O3/c1-14-13-15(5-6-18(14)26)22-27-19(33-28-22)7-8-20(31)29-9-11-30(12-10-29)23(32)16-3-2-4-17(24)21(16)25/h2-6,13H,7-12H2,1H3
InChIKeyDSNATJPVAXJOED-UHFFFAOYSA-N
MW491.35 g/mol
LogP4.41
Rot. Bonds5

About 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 55923629) has the molecular formula C23H21Cl2FN4O3 and a molecular weight of 491.35 g/mol. Its IUPAC name is 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID55923629
Molecular FormulaC23H21Cl2FN4O3
Molecular Weight491.35 g/mol
Exact Mass490.10
IUPAC Name1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1cc(-c2noc(CCC(=O)N3CCN(C(=O)c4cccc(Cl)c4Cl)CC3)n2)ccc1F
InChIInChI=1S/C23H21Cl2FN4O3/c1-14-13-15(5-6-18(14)26)22-27-19(33-28-22)7-8-20(31)29-9-11-30(12-10-29)23(32)16-3-2-4-17(24)21(16)25/h2-6,13H,7-12H2,1H3
InChIKeyDSNATJPVAXJOED-UHFFFAOYSA-N
XLogP4.41
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one
CID 100727819
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55929521
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55660608
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46413408
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119412882
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 71821703
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
2-[(2S)-4-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholin-2-yl]acetic acid
CID 125120141
4-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 119239171
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
N-[1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidin-4-yl]benzenesulfonamide
CID 55929702
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 51536854

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 55923629) is 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is Cc1cc(-c2noc(CCC(=O)N3CCN(C(=O)c4cccc(Cl)c4Cl)CC3)n2)ccc1F.
What is the InChIKey of 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is DSNATJPVAXJOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN4O3/c1-14-13-15(5-6-18(14)26)22-27-19(33-28-22)7-8-20(31)29-9-11-30(12-10-29)23(32)16-3-2-4-17(24)21(16)25/h2-6,13H,7-12H2,1H3.
What are the key properties of 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 491.35 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 55923629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).