methyl (3S)-3-(3-methoxyphenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate

C22H22F3N3O4 — CID 99792168

About methyl (3S)-3-(3-methoxyphenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate

methyl (3S)-3-(3-methoxyphenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate (PubChem CID 99792168) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is methyl (3S)-3-(3-methoxyphenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-(3-methoxyphenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate
• PubChem CID: 99792168
• Molecular Formula: C22H22F3N3O4
• Molecular Weight: 449.43 g/mol
• Exact Mass: 449.16
• IUPAC Name: methyl (3S)-3-(3-methoxyphenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate
• SMILES: COC(=O)C[C@](C)(NCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1cccc(OC)c1
• InChI: InChI=1S/C22H22F3N3O4/c1-21(12-19(29)31-3,15-7-5-9-17(11-15)30-2)26-13-18-27-20(28-32-18)14-6-4-8-16(10-14)22(23,24)25/h4-11,26H,12-13H2,1-3H3/t21-/m0/s1
• InChIKey: YEBGSJDFTUCRCS-NRFANRHFSA-N
• XLogP: 4.33
• TPSA: 86.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.43
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-methoxyphenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate?

The IUPAC name of methyl (3S)-3-(3-methoxyphenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate (CID 99792168) is methyl (3S)-3-(3-methoxyphenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate.

What is the SMILES notation for methyl (3S)-3-(3-methoxyphenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate?

The canonical SMILES for methyl (3S)-3-(3-methoxyphenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate is COC(=O)C[C@](C)(NCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1cccc(OC)c1.

What is the InChIKey of methyl (3S)-3-(3-methoxyphenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate?

The InChIKey is YEBGSJDFTUCRCS-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-21(12-19(29)31-3,15-7-5-9-17(11-15)30-2)26-13-18-27-20(28-32-18)14-6-4-8-16(10-14)22(23,24)25/h4-11,26H,12-13H2,1-3H3/t21-/m0/s1.

What are the key properties of methyl (3S)-3-(3-methoxyphenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate?

methyl (3S)-3-(3-methoxyphenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate has a molecular weight of 449.43 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-(3-methoxyphenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]butanoate is sourced from PubChem (CID 99792168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).