N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide

C31H22ClF4N3O3 — CID 11180902

About N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide

N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 11180902) has the molecular formula C31H22ClF4N3O3 and a molecular weight of 595.98 g/mol. Its IUPAC name is N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 11180902
• Molecular Formula: C31H22ClF4N3O3
• Molecular Weight: 595.98 g/mol
• Exact Mass: 595.13
• IUPAC Name: N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1noc(C(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2O)n1
• InChI: InChI=1S/C31H22ClF4N3O3/c1-17-37-30(42-39-17)27(14-18-2-4-19(5-3-18)22-8-12-26(33)25(32)16-22)38-29(41)24-15-21(9-13-28(24)40)20-6-10-23(11-7-20)31(34,35)36/h2-13,15-16,27,40H,14H2,1H3,(H,38,41)
• InChIKey: PCKUPHZGKIKYAX-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.98
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide (CID 11180902) is N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide is Cc1noc(C(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2O)n1.

What is the InChIKey of N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is PCKUPHZGKIKYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClF4N3O3/c1-17-37-30(42-39-17)27(14-18-2-4-19(5-3-18)22-8-12-26(33)25(32)16-22)38-29(41)24-15-21(9-13-28(24)40)20-6-10-23(11-7-20)31(34,35)36/h2-13,15-16,27,40H,14H2,1H3,(H,38,41).

What are the key properties of N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide?

N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 595.98 g/mol, XLogP of 7.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11180902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).