5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide

C49H44Cl2F2N8O4 — CID 23107569

About 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide

5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide (PubChem CID 23107569) has the molecular formula C49H44Cl2F2N8O4 and a molecular weight of 917.85 g/mol. Its IUPAC name is 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
• PubChem CID: 23107569
• Molecular Formula: C49H44Cl2F2N8O4
• Molecular Weight: 917.85 g/mol
• Exact Mass: 916.28
• IUPAC Name: 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
• SMILES: CN(CCCN(C)Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)N/N=C/c2cccc(F)c2)c1)Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)N/N=C/c2cccc(F)c2)c1
• InChI: InChI=1S/C49H44Cl2F2N8O4/c1-60(30-34-10-3-12-36(22-34)46(62)56-44-18-16-38(50)26-42(44)48(64)58-54-28-32-8-5-14-40(52)24-32)20-7-21-61(2)31-35-11-4-13-37(23-35)47(63)57-45-19-17-39(51)27-43(45)49(65)59-55-29-33-9-6-15-41(53)25-33/h3-6,8-19,22-29H,7,20-21,30-31H2,1-2H3,(H,56,62)(H,57,63)(H,58,64)(H,59,65)/b54-28+,55-29+
• InChIKey: WDCHHINGISRKNA-NVAYZCTOSA-N
• XLogP: 9.26
• TPSA: 147.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.85
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide?

The IUPAC name of 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide (CID 23107569) is 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide.

What is the SMILES notation for 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide?

The canonical SMILES for 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide is CN(CCCN(C)Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)N/N=C/c2cccc(F)c2)c1)Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)N/N=C/c2cccc(F)c2)c1.

What is the InChIKey of 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide?

The InChIKey is WDCHHINGISRKNA-NVAYZCTOSA-N. The full InChI is InChI=1S/C49H44Cl2F2N8O4/c1-60(30-34-10-3-12-36(22-34)46(62)56-44-18-16-38(50)26-42(44)48(64)58-54-28-32-8-5-14-40(52)24-32)20-7-21-61(2)31-35-11-4-13-37(23-35)47(63)57-45-19-17-39(51)27-43(45)49(65)59-55-29-33-9-6-15-41(53)25-33/h3-6,8-19,22-29H,7,20-21,30-31H2,1-2H3,(H,56,62)(H,57,63)(H,58,64)(H,59,65)/b54-28+,55-29+.

What are the key properties of 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide?

5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide has a molecular weight of 917.85 g/mol, XLogP of 9.26, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide is sourced from PubChem (CID 23107569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).