cyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid

C40H47F3N8O5 — CID 158185687

IUPACcyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid
SMILESCc1cc(C2(C)CC(c3ccc(C)c(C(=O)NC4CC4)c3)=NO2)n(C)n1.Cc1ccc(C2=NOC(C)(c3cc(C(F)(F)F)nn3C)C2)cc1C(=O)O.NC1CC1
InChIInChI=1S/C20H24N4O2.C17H16F3N3O3.C3H7N/c1-12-5-6-14(10-16(12)19(25)21-15-7-8-15)17-11-20(3,26-23-17)18-9-13(2)22-24(18)4;1-9-4-5-10(6-11(9)15(24)25)12-8-16(2,26-22-12)14-7-13(17(18,19)20)21-23(14)3;4-3-1-2-3/h5-6,9-10,15H,7-8,11H2,1-4H3,(H,21,25);4-7H,8H2,1-3H3,(H,24,25);3H,1-2,4H2
InChIKeyFZCMUOBKPFHNQQ-UHFFFAOYSA-N
MW776.86 g/mol
LogP6.56
Rot. Bonds7

About cyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid

cyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid (PubChem CID 158185687) has the molecular formula C40H47F3N8O5 and a molecular weight of 776.86 g/mol. Its IUPAC name is cyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Namecyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid
PubChem CID158185687
Molecular FormulaC40H47F3N8O5
Molecular Weight776.86 g/mol
Exact Mass776.36
IUPAC Namecyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid
SMILESCc1cc(C2(C)CC(c3ccc(C)c(C(=O)NC4CC4)c3)=NO2)n(C)n1.Cc1ccc(C2=NOC(C)(c3cc(C(F)(F)F)nn3C)C2)cc1C(=O)O.NC1CC1
InChIInChI=1S/C20H24N4O2.C17H16F3N3O3.C3H7N/c1-12-5-6-14(10-16(12)19(25)21-15-7-8-15)17-11-20(3,26-23-17)18-9-13(2)22-24(18)4;1-9-4-5-10(6-11(9)15(24)25)12-8-16(2,26-22-12)14-7-13(17(18,19)20)21-23(14)3;4-3-1-2-3/h5-6,9-10,15H,7-8,11H2,1-4H3,(H,21,25);4-7H,8H2,1-3H3,(H,24,25);3H,1-2,4H2
InChIKeyFZCMUOBKPFHNQQ-UHFFFAOYSA-N
XLogP6.56
TPSA171.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.86
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze cyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of cyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid (CID 158185687) is cyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for cyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for cyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid is Cc1cc(C2(C)CC(c3ccc(C)c(C(=O)NC4CC4)c3)=NO2)n(C)n1.Cc1ccc(C2=NOC(C)(c3cc(C(F)(F)F)nn3C)C2)cc1C(=O)O.NC1CC1.
What is the InChIKey of cyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is FZCMUOBKPFHNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.C17H16F3N3O3.C3H7N/c1-12-5-6-14(10-16(12)19(25)21-15-7-8-15)17-11-20(3,26-23-17)18-9-13(2)22-24(18)4;1-9-4-5-10(6-11(9)15(24)25)12-8-16(2,26-22-12)14-7-13(17(18,19)20)21-23(14)3;4-3-1-2-3/h5-6,9-10,15H,7-8,11H2,1-4H3,(H,21,25);4-7H,8H2,1-3H3,(H,24,25);3H,1-2,4H2.
What are the key properties of cyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid?
cyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 776.86 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanamine;N-cyclopropyl-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzamide;2-methyl-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 158185687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).