[4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone

C21H18ClFN4O3 — CID 90953647

About [4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone

[4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone (PubChem CID 90953647) has the molecular formula C21H18ClFN4O3 and a molecular weight of 428.85 g/mol. Its IUPAC name is [4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone
• PubChem CID: 90953647
• Molecular Formula: C21H18ClFN4O3
• Molecular Weight: 428.85 g/mol
• Exact Mass: 428.11
• IUPAC Name: [4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone
• SMILES: CONC1=CN(C(=O)c2ccc(-c3ccc(F)cc3Cl)cc2)[C@H](c2nc(C)no2)C1
• InChI: InChI=1S/C21H18ClFN4O3/c1-12-24-20(30-25-12)19-10-16(26-29-2)11-27(19)21(28)14-5-3-13(4-6-14)17-8-7-15(23)9-18(17)22/h3-9,11,19,26H,10H2,1-2H3/t19-/m0/s1
• InChIKey: PQIXSZZAOUHPPS-IBGZPJMESA-N
• XLogP: 4.42
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.85
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone?

The IUPAC name of [4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone (CID 90953647) is [4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone.

What is the SMILES notation for [4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone?

The canonical SMILES for [4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone is CONC1=CN(C(=O)c2ccc(-c3ccc(F)cc3Cl)cc2)[C@H](c2nc(C)no2)C1.

What is the InChIKey of [4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone?

The InChIKey is PQIXSZZAOUHPPS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18ClFN4O3/c1-12-24-20(30-25-12)19-10-16(26-29-2)11-27(19)21(28)14-5-3-13(4-6-14)17-8-7-15(23)9-18(17)22/h3-9,11,19,26H,10H2,1-2H3/t19-/m0/s1.

What are the key properties of [4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone?

[4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone has a molecular weight of 428.85 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone is sourced from PubChem (CID 90953647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).