1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine

C26H23F2N7O — CID 162722487

About 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine

1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine (PubChem CID 162722487) has the molecular formula C26H23F2N7O and a molecular weight of 487.51 g/mol. Its IUPAC name is 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine.

Molecular Properties

• Compound Name: 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
• PubChem CID: 162722487
• Molecular Formula: C26H23F2N7O
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.19
• IUPAC Name: 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
• SMILES: CN(Cc1ccncc1)Cc1ccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)cc1
• InChI: InChI=1S/C26H23F2N7O/c1-34(15-20-10-12-29-13-11-20)14-18-2-6-21(7-3-18)23-17-35(33-30-23)16-19-4-8-22(9-5-19)25-31-32-26(36-25)24(27)28/h2-13,17,24H,14-16H2,1H3
• InChIKey: DRBNRLFVASRJPV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 85.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine?

The IUPAC name of 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine (CID 162722487) is 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine.

What is the SMILES notation for 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine?

The canonical SMILES for 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine is CN(Cc1ccncc1)Cc1ccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)cc1.

What is the InChIKey of 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine?

The InChIKey is DRBNRLFVASRJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O/c1-34(15-20-10-12-29-13-11-20)14-18-2-6-21(7-3-18)23-17-35(33-30-23)16-19-4-8-22(9-5-19)25-31-32-26(36-25)24(27)28/h2-13,17,24H,14-16H2,1H3.

What are the key properties of 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine?

1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine has a molecular weight of 487.51 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine is sourced from PubChem (CID 162722487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).