1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine

C26H21F4N7O — CID 162722279

About 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine

1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine (PubChem CID 162722279) has the molecular formula C26H21F4N7O and a molecular weight of 523.49 g/mol. Its IUPAC name is 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]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]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
• PubChem CID: 162722279
• Molecular Formula: C26H21F4N7O
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.17
• IUPAC Name: 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
• SMILES: CN(Cc1ccncc1)Cc1ccc(-c2cn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)nn2)cc1
• InChI: InChI=1S/C26H21F4N7O/c1-36(13-17-6-8-31-9-7-17)12-16-2-4-18(5-3-16)23-15-37(35-32-23)14-20-21(27)10-19(11-22(20)28)25-33-34-26(38-25)24(29)30/h2-11,15,24H,12-14H2,1H3
• InChIKey: CUHKCIGTNPLLSM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 85.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	5.29
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]-2,6-difluorophenyl]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]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine (CID 162722279) is 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]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]-2,6-difluorophenyl]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]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine is CN(Cc1ccncc1)Cc1ccc(-c2cn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)nn2)cc1.

What is the InChIKey of 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine?

The InChIKey is CUHKCIGTNPLLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N7O/c1-36(13-17-6-8-31-9-7-17)12-16-2-4-18(5-3-16)23-15-37(35-32-23)14-20-21(27)10-19(11-22(20)28)25-33-34-26(38-25)24(29)30/h2-11,15,24H,12-14H2,1H3.

What are the key properties of 1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine?

1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine has a molecular weight of 523.49 g/mol, XLogP of 5.29, 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]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine is sourced from PubChem (CID 162722279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).