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

C33H24BrClFN5O4S — CID 155513568

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

4-[5-(3-bromo-5-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]benzamide (PubChem CID 155513568) has the molecular formula C33H24BrClFN5O4S and a molecular weight of 721.01 g/mol. Its IUPAC name is 4-[5-(3-bromo-5-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]benzamide.

Molecular Properties

• Compound Name: 4-[5-(3-bromo-5-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]benzamide
• PubChem CID: 155513568
• Molecular Formula: C33H24BrClFN5O4S
• Molecular Weight: 721.01 g/mol
• Exact Mass: 719.04
• IUPAC Name: 4-[5-(3-bromo-5-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]benzamide
• SMILES: CS(=O)(=O)c1cc(Br)cc(-c2nnc(-c3ccc(C(=O)N[C@@H](Cn4ccnc4)c4ccc(-c5ccc(F)cc5)cc4Cl)cc3)o2)c1
• InChI: InChI=1S/C33H24BrClFN5O4S/c1-46(43,44)27-15-24(14-25(34)17-27)33-40-39-32(45-33)22-4-2-21(3-5-22)31(42)38-30(18-41-13-12-37-19-41)28-11-8-23(16-29(28)35)20-6-9-26(36)10-7-20/h2-17,19,30H,18H2,1H3,(H,38,42)/t30-/m0/s1
• InChIKey: GWNWIEYNTYTQJX-PMERELPUSA-N
• XLogP: 7.40
• TPSA: 119.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.01
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[5-(3-bromo-5-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]benzamide (CID 155513568) is 4-[5-(3-bromo-5-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]benzamide.

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

The canonical SMILES for 4-[5-(3-bromo-5-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]benzamide is CS(=O)(=O)c1cc(Br)cc(-c2nnc(-c3ccc(C(=O)N[C@@H](Cn4ccnc4)c4ccc(-c5ccc(F)cc5)cc4Cl)cc3)o2)c1.

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

The InChIKey is GWNWIEYNTYTQJX-PMERELPUSA-N. The full InChI is InChI=1S/C33H24BrClFN5O4S/c1-46(43,44)27-15-24(14-25(34)17-27)33-40-39-32(45-33)22-4-2-21(3-5-22)31(42)38-30(18-41-13-12-37-19-41)28-11-8-23(16-29(28)35)20-6-9-26(36)10-7-20/h2-17,19,30H,18H2,1H3,(H,38,42)/t30-/m0/s1.

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

4-[5-(3-bromo-5-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]benzamide has a molecular weight of 721.01 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-bromo-5-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-[2-chloro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]benzamide is sourced from PubChem (CID 155513568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).