N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline

C34H26F4N4O3 — CID 142762959

About N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline

N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline (PubChem CID 142762959) has the molecular formula C34H26F4N4O3 and a molecular weight of 614.60 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline.

Molecular Properties

• Compound Name: N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline
• PubChem CID: 142762959
• Molecular Formula: C34H26F4N4O3
• Molecular Weight: 614.60 g/mol
• Exact Mass: 614.19
• IUPAC Name: N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline
• SMILES: Fc1cccc(F)c1CNc1ccc(-c2cc(COCc3cc(-c4ccc(NCc5c(F)cccc5F)cc4)no3)on2)cc1
• InChI: InChI=1S/C34H26F4N4O3/c35-29-3-1-4-30(36)27(29)17-39-23-11-7-21(8-12-23)33-15-25(44-41-33)19-43-20-26-16-34(42-45-26)22-9-13-24(14-10-22)40-18-28-31(37)5-2-6-32(28)38/h1-16,39-40H,17-20H2
• InChIKey: CPGXVIISAVYHLY-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.60
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline?

The IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline (CID 142762959) is N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline.

What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline?

The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline is Fc1cccc(F)c1CNc1ccc(-c2cc(COCc3cc(-c4ccc(NCc5c(F)cccc5F)cc4)no3)on2)cc1.

What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline?

The InChIKey is CPGXVIISAVYHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F4N4O3/c35-29-3-1-4-30(36)27(29)17-39-23-11-7-21(8-12-23)33-15-25(44-41-33)19-43-20-26-16-34(42-45-26)22-9-13-24(14-10-22)40-18-28-31(37)5-2-6-32(28)38/h1-16,39-40H,17-20H2.

What are the key properties of N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline?

N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline has a molecular weight of 614.60 g/mol, XLogP of 8.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline is sourced from PubChem (CID 142762959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).