2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide

C28H29F3N4O5 — CID 175059688

About 2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide

2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide (PubChem CID 175059688) has the molecular formula C28H29F3N4O5 and a molecular weight of 558.56 g/mol. Its IUPAC name is 2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
• PubChem CID: 175059688
• Molecular Formula: C28H29F3N4O5
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.21
• IUPAC Name: 2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
• SMILES: COc1ccc(CNC(=O)C(Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1OC
• InChI: InChI=1S/C28H29F3N4O5/c1-38-23-13-10-20(15-24(23)39-2)17-33-26(37)22(14-18-6-4-3-5-7-18)34-27(32)35-25(36)16-19-8-11-21(12-9-19)40-28(29,30)31/h3-13,15,22H,14,16-17H2,1-2H3,(H,33,37)(H3,32,34,35,36)
• InChIKey: HWEGBEUVHPTKCE-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 124.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?

The IUPAC name of 2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide (CID 175059688) is 2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide.

What is the SMILES notation for 2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?

The canonical SMILES for 2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide is COc1ccc(CNC(=O)C(Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1OC.

What is the InChIKey of 2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?

The InChIKey is HWEGBEUVHPTKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O5/c1-38-23-13-10-20(15-24(23)39-2)17-33-26(37)22(14-18-6-4-3-5-7-18)34-27(32)35-25(36)16-19-8-11-21(12-9-19)40-28(29,30)31/h3-13,15,22H,14,16-17H2,1-2H3,(H,33,37)(H3,32,34,35,36).

What are the key properties of 2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?

2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide has a molecular weight of 558.56 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 175059688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).