2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide

C25H20Cl2FN3O3 — CID 159611995

About 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide

2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide (PubChem CID 159611995) has the molecular formula C25H20Cl2FN3O3 and a molecular weight of 500.36 g/mol. Its IUPAC name is 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide
• PubChem CID: 159611995
• Molecular Formula: C25H20Cl2FN3O3
• Molecular Weight: 500.36 g/mol
• Exact Mass: 499.09
• IUPAC Name: 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Cc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CC1
• InChI: InChI=1S/C25H20Cl2FN3O3/c1-34-23-12-16(27)11-20(25(33)30-17-5-3-15(26)4-6-17)19(23)13-22(32)18-7-2-14(10-21(18)28)24(29)31-8-9-31/h2-7,10-12,29H,8-9,13H2,1H3,(H,30,33)/b29-24-
• InChIKey: FOWSZZNIGXYJGO-OLFWJLLRSA-N
• XLogP: 5.46
• TPSA: 82.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.36
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide?

The IUPAC name of 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide (CID 159611995) is 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide.

What is the SMILES notation for 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide?

The canonical SMILES for 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide is [H]/N=C(/c1ccc(C(=O)Cc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CC1.

What is the InChIKey of 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide?

The InChIKey is FOWSZZNIGXYJGO-OLFWJLLRSA-N. The full InChI is InChI=1S/C25H20Cl2FN3O3/c1-34-23-12-16(27)11-20(25(33)30-17-5-3-15(26)4-6-17)19(23)13-22(32)18-7-2-14(10-21(18)28)24(29)31-8-9-31/h2-7,10-12,29H,8-9,13H2,1H3,(H,30,33)/b29-24-.

What are the key properties of 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide?

2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide has a molecular weight of 500.36 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide is sourced from PubChem (CID 159611995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).