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

C31H22ClF4N3O4 — CID 11444892

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

N-[(1R)-2-[4-(3-chloro-4-fluorophenoxy)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 11444892) has the molecular formula C31H22ClF4N3O4 and a molecular weight of 611.98 g/mol. Its IUPAC name is N-[(1R)-2-[4-(3-chloro-4-fluorophenoxy)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-(3-chloro-4-fluorophenoxy)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 11444892
• Molecular Formula: C31H22ClF4N3O4
• Molecular Weight: 611.98 g/mol
• Exact Mass: 611.12
• IUPAC Name: N-[(1R)-2-[4-(3-chloro-4-fluorophenoxy)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1noc([C@@H](Cc2ccc(Oc3ccc(F)c(Cl)c3)cc2)NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2O)n1
• InChI: InChI=1S/C31H22ClF4N3O4/c1-17-37-30(43-39-17)27(14-18-2-9-22(10-3-18)42-23-11-12-26(33)25(32)16-23)38-29(41)24-15-20(6-13-28(24)40)19-4-7-21(8-5-19)31(34,35)36/h2-13,15-16,27,40H,14H2,1H3,(H,38,41)/t27-/m1/s1
• InChIKey: QJVWRNRVXHFLTD-HHHXNRCGSA-N
• XLogP: 8.07
• TPSA: 97.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.98
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[4-(3-chloro-4-fluorophenoxy)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-(3-chloro-4-fluorophenoxy)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide (CID 11444892) is N-[(1R)-2-[4-(3-chloro-4-fluorophenoxy)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-(3-chloro-4-fluorophenoxy)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-(3-chloro-4-fluorophenoxy)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide is Cc1noc([C@@H](Cc2ccc(Oc3ccc(F)c(Cl)c3)cc2)NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2O)n1.

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

The InChIKey is QJVWRNRVXHFLTD-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H22ClF4N3O4/c1-17-37-30(43-39-17)27(14-18-2-9-22(10-3-18)42-23-11-12-26(33)25(32)16-23)38-29(41)24-15-20(6-13-28(24)40)19-4-7-21(8-5-19)31(34,35)36/h2-13,15-16,27,40H,14H2,1H3,(H,38,41)/t27-/m1/s1.

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

N-[(1R)-2-[4-(3-chloro-4-fluorophenoxy)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 611.98 g/mol, XLogP of 8.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-[4-(3-chloro-4-fluorophenoxy)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11444892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).