3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one

C43H36F3N7O7 — CID 158239513

IUPAC3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one
SMILESCc1nc(-c2cccc(C(=O)O)c2)no1.NCCc1coc(-c2ccccc2)n1.O=C(CCCc1coc(-c2ccccc2)n1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H16F3N3O3.C11H12N2O.C10H8N2O3/c23-22(24,25)21-27-19(28-31-21)16-9-4-8-15(12-16)18(29)11-5-10-17-13-30-20(26-17)14-6-2-1-3-7-14;12-7-6-10-8-14-11(13-10)9-4-2-1-3-5-9;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h1-4,6-9,12-13H,5,10-11H2;1-5,8H,6-7,12H2;2-5H,1H3,(H,13,14)
InChIKeyGFJIPIFBELTSJZ-UHFFFAOYSA-N
MW819.80 g/mol
LogP9.20
Rot. Bonds12

About 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one (PubChem CID 158239513) has the molecular formula C43H36F3N7O7 and a molecular weight of 819.80 g/mol. Its IUPAC name is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one.

Molecular Properties

Compound Name3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one
PubChem CID158239513
Molecular FormulaC43H36F3N7O7
Molecular Weight819.80 g/mol
Exact Mass819.26
IUPAC Name3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one
SMILESCc1nc(-c2cccc(C(=O)O)c2)no1.NCCc1coc(-c2ccccc2)n1.O=C(CCCc1coc(-c2ccccc2)n1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H16F3N3O3.C11H12N2O.C10H8N2O3/c23-22(24,25)21-27-19(28-31-21)16-9-4-8-15(12-16)18(29)11-5-10-17-13-30-20(26-17)14-6-2-1-3-7-14;12-7-6-10-8-14-11(13-10)9-4-2-1-3-5-9;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h1-4,6-9,12-13H,5,10-11H2;1-5,8H,6-7,12H2;2-5H,1H3,(H,13,14)
InChIKeyGFJIPIFBELTSJZ-UHFFFAOYSA-N
XLogP9.20
TPSA210.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.80
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-(2-Methyl-2-(2-phenyloxazol-4-yl)propyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide
CID 67324851
N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide
CID 168279724
N-(2-(2-(4-fluorophenyl)oxazol-4-yl)-2-hydroxypropyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide
CID 53345020
N-(3-(2-(4-Fluorophenyl)oxazol-4-yl)-3-hydroxypropyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide
CID 53345242
N-(2-(2-(4-Fluorophenyl)oxazol-4-yl)-2-methylpropyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide
CID 67324431
2-[2-(4-Fluorophenyl)-1,3-oxazol-4-yl]-2-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-amine
CID 67325200
N-(2-(2-(4-Fluorophenyl)oxazol-4-yl)-2-hydroxyethyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide
CID 67326379
N-(2-(2-(4-Fluorophenyl)oxazol-4-yl)ethyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide
CID 67344227
N-(2-(2-Phenyloxazol-4-yl)ethyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide
CID 67344658
N-(2-(2-(4-Fluorophenyl)oxazol-4-yl)propyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide
CID 67347057
N-(2-(2-(4-Fluorophenyl)oxazol-4-yl)-2-methoxyethyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide
CID 69949424
N-(4-(Dimethylamino)-2-(2-(4-fluorophenyl)oxazol-4-yl)butyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide
CID 69950133

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one?
The IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one (CID 158239513) is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one.
What is the SMILES notation for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one?
The canonical SMILES for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one is Cc1nc(-c2cccc(C(=O)O)c2)no1.NCCc1coc(-c2ccccc2)n1.O=C(CCCc1coc(-c2ccccc2)n1)c1cccc(-c2noc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one?
The InChIKey is GFJIPIFBELTSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3.C11H12N2O.C10H8N2O3/c23-22(24,25)21-27-19(28-31-21)16-9-4-8-15(12-16)18(29)11-5-10-17-13-30-20(26-17)14-6-2-1-3-7-14;12-7-6-10-8-14-11(13-10)9-4-2-1-3-5-9;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h1-4,6-9,12-13H,5,10-11H2;1-5,8H,6-7,12H2;2-5H,1H3,(H,13,14).
What are the key properties of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one?
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one has a molecular weight of 819.80 g/mol, XLogP of 9.20, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-(2-phenyl-1,3-oxazol-4-yl)ethanamine;4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one is sourced from PubChem (CID 158239513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).