4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide

C23H26FN7O3 — CID 90782133

About 4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide

4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 90782133) has the molecular formula C23H26FN7O3 and a molecular weight of 467.51 g/mol. Its IUPAC name is 4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
• PubChem CID: 90782133
• Molecular Formula: C23H26FN7O3
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.21
• IUPAC Name: 4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
• SMILES: [H]/N=C(\N(C#N)c1cccc([N+](=O)[O-])c1C)N1CCN(C(=O)Nc2cccc(F)c2)CC1C(C)C
• InChI: InChI=1S/C23H26FN7O3/c1-15(2)21-13-28(23(32)27-18-7-4-6-17(24)12-18)10-11-29(21)22(26)30(14-25)19-8-5-9-20(16(19)3)31(33)34/h4-9,12,15,21,26H,10-11,13H2,1-3H3,(H,27,32)/b26-22-
• InChIKey: BCFOGFZJKZLFOZ-ROMGYVFFSA-N
• XLogP: 4.14
• TPSA: 129.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?

The IUPAC name of 4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (CID 90782133) is 4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?

The canonical SMILES for 4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is [H]/N=C(\N(C#N)c1cccc([N+](=O)[O-])c1C)N1CCN(C(=O)Nc2cccc(F)c2)CC1C(C)C.

What is the InChIKey of 4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?

The InChIKey is BCFOGFZJKZLFOZ-ROMGYVFFSA-N. The full InChI is InChI=1S/C23H26FN7O3/c1-15(2)21-13-28(23(32)27-18-7-4-6-17(24)12-18)10-11-29(21)22(26)30(14-25)19-8-5-9-20(16(19)3)31(33)34/h4-9,12,15,21,26H,10-11,13H2,1-3H3,(H,27,32)/b26-22-.

What are the key properties of 4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?

4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 467.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 90782133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).