N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-[5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide

C36H23ClF3N7O2 — CID 139592939

About N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-[5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide

N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-[5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 139592939) has the molecular formula C36H23ClF3N7O2 and a molecular weight of 678.07 g/mol. Its IUPAC name is N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-[5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-[5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 139592939
• Molecular Formula: C36H23ClF3N7O2
• Molecular Weight: 678.07 g/mol
• Exact Mass: 677.16
• IUPAC Name: N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-[5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ncncc4F)c3)o2)cc1
• InChI: InChI=1S/C36H23ClF3N7O2/c37-30-16-24(21-5-8-27(38)9-6-21)7-10-29(30)32(18-47-12-11-41-20-47)44-34(48)22-1-3-23(4-2-22)35-45-46-36(49-35)26-13-25(14-28(39)15-26)33-31(40)17-42-19-43-33/h1-17,19-20,32H,18H2,(H,44,48)/t32-/m0/s1
• InChIKey: ZSDQWZVUVIKSDR-YTTGMZPUSA-N
• XLogP: 7.97
• TPSA: 111.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.07
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-[5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?

The IUPAC name of N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-[5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide (CID 139592939) is N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-[5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide.

What is the SMILES notation for N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-[5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?

The canonical SMILES for N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-[5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide is O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ncncc4F)c3)o2)cc1.

What is the InChIKey of N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-[5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is ZSDQWZVUVIKSDR-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H23ClF3N7O2/c37-30-16-24(21-5-8-27(38)9-6-21)7-10-29(30)32(18-47-12-11-41-20-47)44-34(48)22-1-3-23(4-2-22)35-45-46-36(49-35)26-13-25(14-28(39)15-26)33-31(40)17-42-19-43-33/h1-17,19-20,32H,18H2,(H,44,48)/t32-/m0/s1.

What are the key properties of N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-[5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?

N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-[5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 678.07 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-[5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 139592939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).