1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

C40H40F2N8O5 — CID 157245568

IUPAC1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
SMILESCc1nc(-c2cccc(C(=O)N3CCN(c4ccccc4F)CC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.Fc1ccccc1N1CCNCC1
InChIInChI=1S/C20H19FN4O2.C10H13FN2.C10H8N2O3/c1-14-22-19(23-27-14)15-5-4-6-16(13-15)20(26)25-11-9-24(10-12-25)18-8-3-2-7-17(18)21;11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-8,13H,9-12H2,1H3;1-4,12H,5-8H2;2-5H,1H3,(H,13,14)
InChIKeyAVSIKCSZDHDXJT-UHFFFAOYSA-N
MW750.81 g/mol
LogP6.13
Rot. Bonds6

About 1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 157245568) has the molecular formula C40H40F2N8O5 and a molecular weight of 750.81 g/mol. Its IUPAC name is 1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

Molecular Properties

Compound Name1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
PubChem CID157245568
Molecular FormulaC40H40F2N8O5
Molecular Weight750.81 g/mol
Exact Mass750.31
IUPAC Name1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
SMILESCc1nc(-c2cccc(C(=O)N3CCN(c4ccccc4F)CC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.Fc1ccccc1N1CCNCC1
InChIInChI=1S/C20H19FN4O2.C10H13FN2.C10H8N2O3/c1-14-22-19(23-27-14)15-5-4-6-16(13-15)20(26)25-11-9-24(10-12-25)18-8-3-2-7-17(18)21;11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-8,13H,9-12H2,1H3;1-4,12H,5-8H2;2-5H,1H3,(H,13,14)
InChIKeyAVSIKCSZDHDXJT-UHFFFAOYSA-N
XLogP6.13
TPSA153.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.81
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid with MolForge

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Related Compounds

N-(4-{4-[(4-{5-[3-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-YL}phenyl)methyl]piperazine-1-carbonyl}phenyl)acetamide
CID 46099955
1-(2-Fluorophenyl)-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]piperazine
CID 50828619
1-{3-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl}-4-phenylpiperazine
CID 50828707
N-{2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50828794
3-[3-Fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]propanoic acid
CID 53371769
3-[3-Fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-(4-methylphenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid
CID 53372159
3-[3-Fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 53372290
3-[3-Fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]propanoic acid
CID 53374610
3-[3-Fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid
CID 53374811
N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]-4-phenylpiperazine-1-carboxamide
CID 57822497
4-[5-[3-(Acetamidomethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
CID 59495811
4-[5-[3-[(Carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
CID 59495817

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The IUPAC name of 1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 157245568) is 1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.
What is the SMILES notation for 1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The canonical SMILES for 1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is Cc1nc(-c2cccc(C(=O)N3CCN(c4ccccc4F)CC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.Fc1ccccc1N1CCNCC1.
What is the InChIKey of 1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The InChIKey is AVSIKCSZDHDXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2.C10H13FN2.C10H8N2O3/c1-14-22-19(23-27-14)15-5-4-6-16(13-15)20(26)25-11-9-24(10-12-25)18-8-3-2-7-17(18)21;11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-8,13H,9-12H2,1H3;1-4,12H,5-8H2;2-5H,1H3,(H,13,14).
What are the key properties of 1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 750.81 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)piperazine;[4-(2-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 157245568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).