3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione

C22H18F3N5O4 — CID 155708309

About 3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione

3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 155708309) has the molecular formula C22H18F3N5O4 and a molecular weight of 473.41 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 155708309
• Molecular Formula: C22H18F3N5O4
• Molecular Weight: 473.41 g/mol
• Exact Mass: 473.13
• IUPAC Name: 3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: COc1ccc(CNc2c(N(C)Cc3ccc(-c4noc(C(F)(F)F)n4)cn3)c(=O)c2=O)cc1
• InChI: InChI=1S/C22H18F3N5O4/c1-30(11-14-6-5-13(10-26-14)20-28-21(34-29-20)22(23,24)25)17-16(18(31)19(17)32)27-9-12-3-7-15(33-2)8-4-12/h3-8,10,27H,9,11H2,1-2H3
• InChIKey: SYJUMDJGPJIQRS-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 110.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.41
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione (CID 155708309) is 3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione is COc1ccc(CNc2c(N(C)Cc3ccc(-c4noc(C(F)(F)F)n4)cn3)c(=O)c2=O)cc1.

What is the InChIKey of 3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is SYJUMDJGPJIQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4/c1-30(11-14-6-5-13(10-26-14)20-28-21(34-29-20)22(23,24)25)17-16(18(31)19(17)32)27-9-12-3-7-15(33-2)8-4-12/h3-8,10,27H,9,11H2,1-2H3.

What are the key properties of 3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione?

3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 473.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155708309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).