[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

C40H32F2N8O7 — CID 159713437

IUPAC[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
SMILESCc1nc(-c2cccc(C(=O)NCc3coc(-c4ccc(F)cc4)n3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H15FN4O3.C10H9FN2O.C10H8N2O3/c1-12-23-18(25-28-12)14-3-2-4-15(9-14)19(26)22-10-17-11-27-20(24-17)13-5-7-16(21)8-6-13;11-8-3-1-7(2-4-8)10-13-9(5-12)6-14-10;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-9,11H,10H2,1H3,(H,22,26);1-4,6H,5,12H2;2-5H,1H3,(H,13,14)
InChIKeyMZDADLVEQLMCPX-UHFFFAOYSA-N
MW774.74 g/mol
LogP7.45
Rot. Bonds9

About [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 159713437) has the molecular formula C40H32F2N8O7 and a molecular weight of 774.74 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
PubChem CID159713437
Molecular FormulaC40H32F2N8O7
Molecular Weight774.74 g/mol
Exact Mass774.24
IUPAC Name[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
SMILESCc1nc(-c2cccc(C(=O)NCc3coc(-c4ccc(F)cc4)n3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H15FN4O3.C10H9FN2O.C10H8N2O3/c1-12-23-18(25-28-12)14-3-2-4-15(9-14)19(26)22-10-17-11-27-20(24-17)13-5-7-16(21)8-6-13;11-8-3-1-7(2-4-8)10-13-9(5-12)6-14-10;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-9,11H,10H2,1H3,(H,22,26);1-4,6H,5,12H2;2-5H,1H3,(H,13,14)
InChIKeyMZDADLVEQLMCPX-UHFFFAOYSA-N
XLogP7.45
TPSA222.32 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.74
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The IUPAC name of [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 159713437) is [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is Cc1nc(-c2cccc(C(=O)NCc3coc(-c4ccc(F)cc4)n3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCc1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The InChIKey is MZDADLVEQLMCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3.C10H9FN2O.C10H8N2O3/c1-12-23-18(25-28-12)14-3-2-4-15(9-14)19(26)22-10-17-11-27-20(24-17)13-5-7-16(21)8-6-13;11-8-3-1-7(2-4-8)10-13-9(5-12)6-14-10;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-9,11H,10H2,1H3,(H,22,26);1-4,6H,5,12H2;2-5H,1H3,(H,13,14).
What are the key properties of [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 774.74 g/mol, XLogP of 7.45, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methanamine;N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 159713437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).