N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide

C24H24ClF3N6O2 — CID 10186357

About N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide (PubChem CID 10186357) has the molecular formula C24H24ClF3N6O2 and a molecular weight of 520.94 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide
• PubChem CID: 10186357
• Molecular Formula: C24H24ClF3N6O2
• Molecular Weight: 520.94 g/mol
• Exact Mass: 520.16
• IUPAC Name: N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)Cc2c(O)c(NCC(F)(F)F)cc(Cl)c2-c2cc(N)cc(N)c2)cc1
• InChI: InChI=1S/C24H24ClF3N6O2/c25-18-9-19(34-11-24(26,27)28)22(36)17(21(18)14-5-15(29)7-16(30)6-14)8-20(35)33-10-12-1-3-13(4-2-12)23(31)32/h1-7,9,34,36H,8,10-11,29-30H2,(H3,31,32)(H,33,35)
• InChIKey: DSWJWCGFOARQLQ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 163.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.94
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide?

The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide (CID 10186357) is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide.

What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide?

The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cc2c(O)c(NCC(F)(F)F)cc(Cl)c2-c2cc(N)cc(N)c2)cc1.

What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide?

The InChIKey is DSWJWCGFOARQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O2/c25-18-9-19(34-11-24(26,27)28)22(36)17(21(18)14-5-15(29)7-16(30)6-14)8-20(35)33-10-12-1-3-13(4-2-12)23(31)32/h1-7,9,34,36H,8,10-11,29-30H2,(H3,31,32)(H,33,35).

What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide?

N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide has a molecular weight of 520.94 g/mol, XLogP of 3.99, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide is sourced from PubChem (CID 10186357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).