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

C30H22ClFN4O5 — CID 11467266

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

N-[(1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-(4-nitrophenyl)benzamide (PubChem CID 11467266) has the molecular formula C30H22ClFN4O5 and a molecular weight of 572.98 g/mol. Its IUPAC name is N-[(1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-(4-nitrophenyl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-(4-nitrophenyl)benzamide
• PubChem CID: 11467266
• Molecular Formula: C30H22ClFN4O5
• Molecular Weight: 572.98 g/mol
• Exact Mass: 572.13
• IUPAC Name: N-[(1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-(4-nitrophenyl)benzamide
• SMILES: Cc1noc([C@@H](Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)NC(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)ccc2O)n1
• InChI: InChI=1S/C30H22ClFN4O5/c1-17-33-30(41-35-17)27(14-18-2-4-19(5-3-18)22-8-12-26(32)25(31)16-22)34-29(38)24-15-21(9-13-28(24)37)20-6-10-23(11-7-20)36(39)40/h2-13,15-16,27,37H,14H2,1H3,(H,34,38)/t27-/m1/s1
• InChIKey: UHHQUVXZOZAPKZ-HHHXNRCGSA-N
• XLogP: 6.83
• TPSA: 131.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.98
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-(4-nitrophenyl)benzamide (CID 11467266) is N-[(1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-(4-nitrophenyl)benzamide.

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

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

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

The InChIKey is UHHQUVXZOZAPKZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H22ClFN4O5/c1-17-33-30(41-35-17)27(14-18-2-4-19(5-3-18)22-8-12-26(32)25(31)16-22)34-29(38)24-15-21(9-13-28(24)37)20-6-10-23(11-7-20)36(39)40/h2-13,15-16,27,37H,14H2,1H3,(H,34,38)/t27-/m1/s1.

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

N-[(1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-(4-nitrophenyl)benzamide has a molecular weight of 572.98 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-(4-nitrophenyl)benzamide is sourced from PubChem (CID 11467266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).