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

C31H23ClF3N3O3 — CID 59852593

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

N-[(1R)-2-[4-(4-chlorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 59852593) has the molecular formula C31H23ClF3N3O3 and a molecular weight of 577.99 g/mol. Its IUPAC name is N-[(1R)-2-[4-(4-chlorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-2-[4-(4-chlorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 59852593
• Molecular Formula: C31H23ClF3N3O3
• Molecular Weight: 577.99 g/mol
• Exact Mass: 577.14
• IUPAC Name: N-[(1R)-2-[4-(4-chlorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1noc([C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2O)n1
• InChI: InChI=1S/C31H23ClF3N3O3/c1-18-36-30(41-38-18)27(16-19-2-4-20(5-3-19)21-8-13-25(32)14-9-21)37-29(40)26-17-23(10-15-28(26)39)22-6-11-24(12-7-22)31(33,34)35/h2-15,17,27,39H,16H2,1H3,(H,37,40)/t27-/m1/s1
• InChIKey: OJPPLAIEKFLRLI-HHHXNRCGSA-N
• XLogP: 7.80
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.99
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-2-[4-(4-chlorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide (CID 59852593) is N-[(1R)-2-[4-(4-chlorophenyl)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-[(1R)-2-[4-(4-chlorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide?

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

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

The InChIKey is OJPPLAIEKFLRLI-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H23ClF3N3O3/c1-18-36-30(41-38-18)27(16-19-2-4-20(5-3-19)21-8-13-25(32)14-9-21)37-29(40)26-17-23(10-15-28(26)39)22-6-11-24(12-7-22)31(33,34)35/h2-15,17,27,39H,16H2,1H3,(H,37,40)/t27-/m1/s1.

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

N-[(1R)-2-[4-(4-chlorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 577.99 g/mol, XLogP of 7.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-[4-(4-chlorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 59852593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).