[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate

C29H28F3N4O8P — CID 90006453

About [[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate

[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate (PubChem CID 90006453) has the molecular formula C29H28F3N4O8P and a molecular weight of 648.53 g/mol. Its IUPAC name is [[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate
• PubChem CID: 90006453
• Molecular Formula: C29H28F3N4O8P
• Molecular Weight: 648.53 g/mol
• Exact Mass: 648.16
• IUPAC Name: [[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate
• SMILES: C#CCOCCOC(=O)N(OC(=O)C(F)(F)F)C(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C29H28F3N4O8P/c1-2-17-40-18-19-41-28(38)36(42-26(37)29(30,31)32)25(20-21-13-15-22(16-14-21)35-27(33)34)45(39,43-23-9-5-3-6-10-23)44-24-11-7-4-8-12-24/h1,3-16,25H,17-20H2,(H4,33,34,35)
• InChIKey: FPCUJXIBCASYSF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 165.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.53
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate (CID 90006453) is [[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate is C#CCOCCOC(=O)N(OC(=O)C(F)(F)F)C(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.

What is the InChIKey of [[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate?

The InChIKey is FPCUJXIBCASYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N4O8P/c1-2-17-40-18-19-41-28(38)36(42-26(37)29(30,31)32)25(20-21-13-15-22(16-14-21)35-27(33)34)45(39,43-23-9-5-3-6-10-23)44-24-11-7-4-8-12-24/h1,3-16,25H,17-20H2,(H4,33,34,35).

What are the key properties of [[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate?

[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate has a molecular weight of 648.53 g/mol, XLogP of 4.92, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90006453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).