butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate

C33H44F3N2O5P — CID 88580371

About butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate

butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate (PubChem CID 88580371) has the molecular formula C33H44F3N2O5P and a molecular weight of 636.69 g/mol. Its IUPAC name is butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate
• PubChem CID: 88580371
• Molecular Formula: C33H44F3N2O5P
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.29
• IUPAC Name: butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(CP)C(=O)C(F)(F)F)cc1OCCCC
• InChI: InChI=1S/C33H44F3N2O5P/c1-3-5-18-42-29-20-27(16-17-28(29)31(40)43-19-6-4-2)38(30(39)22-37(23-44)32(41)33(34,35)36)21-24-12-14-26(15-13-24)25-10-8-7-9-11-25/h12-17,20,25H,3-11,18-19,21-23,44H2,1-2H3
• InChIKey: KAIJRSZCYDACNS-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate?

The IUPAC name of butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate (CID 88580371) is butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate.

What is the SMILES notation for butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate?

The canonical SMILES for butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(CP)C(=O)C(F)(F)F)cc1OCCCC.

What is the InChIKey of butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate?

The InChIKey is KAIJRSZCYDACNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N2O5P/c1-3-5-18-42-29-20-27(16-17-28(29)31(40)43-19-6-4-2)38(30(39)22-37(23-44)32(41)33(34,35)36)21-24-12-14-26(15-13-24)25-10-8-7-9-11-25/h12-17,20,25H,3-11,18-19,21-23,44H2,1-2H3.

What are the key properties of butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate?

butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate has a molecular weight of 636.69 g/mol, XLogP of 7.63, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 88580371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).