[4-[(3-ethylphenyl)methyl-phenylmethoxycarbonylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]azanium;2,2,2-trifluoroacetate

C32H36F4N2O6 — CID 22046581

About [4-[(3-ethylphenyl)methyl-phenylmethoxycarbonylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]azanium;2,2,2-trifluoroacetate

[4-[(3-ethylphenyl)methyl-phenylmethoxycarbonylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 22046581) has the molecular formula C32H36F4N2O6 and a molecular weight of 620.64 g/mol. Its IUPAC name is [4-[(3-ethylphenyl)methyl-phenylmethoxycarbonylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[(3-ethylphenyl)methyl-phenylmethoxycarbonylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 22046581
• Molecular Formula: C32H36F4N2O6
• Molecular Weight: 620.64 g/mol
• Exact Mass: 620.25
• IUPAC Name: [4-[(3-ethylphenyl)methyl-phenylmethoxycarbonylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]azanium;2,2,2-trifluoroacetate
• SMILES: C=CCOc1cc(F)cc(CC([NH3+])C(O)CN(Cc2cccc(CC)c2)C(=O)OCc2ccccc2)c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H35FN2O4.C2HF3O2/c1-3-13-36-27-16-25(15-26(31)18-27)17-28(32)29(34)20-33(19-24-12-8-11-22(4-2)14-24)30(35)37-21-23-9-6-5-7-10-23;3-2(4,5)1(6)7/h3,5-12,14-16,18,28-29,34H,1,4,13,17,19-21,32H2,2H3;(H,6,7)
• InChIKey: SEFRWTIJNPGRPG-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 126.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3-ethylphenyl)methyl-phenylmethoxycarbonylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of [4-[(3-ethylphenyl)methyl-phenylmethoxycarbonylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]azanium;2,2,2-trifluoroacetate (CID 22046581) is [4-[(3-ethylphenyl)methyl-phenylmethoxycarbonylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[(3-ethylphenyl)methyl-phenylmethoxycarbonylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for [4-[(3-ethylphenyl)methyl-phenylmethoxycarbonylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]azanium;2,2,2-trifluoroacetate is C=CCOc1cc(F)cc(CC([NH3+])C(O)CN(Cc2cccc(CC)c2)C(=O)OCc2ccccc2)c1.O=C([O-])C(F)(F)F.

What is the InChIKey of [4-[(3-ethylphenyl)methyl-phenylmethoxycarbonylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]azanium;2,2,2-trifluoroacetate?

The InChIKey is SEFRWTIJNPGRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O4.C2HF3O2/c1-3-13-36-27-16-25(15-26(31)18-27)17-28(32)29(34)20-33(19-24-12-8-11-22(4-2)14-24)30(35)37-21-23-9-6-5-7-10-23;3-2(4,5)1(6)7/h3,5-12,14-16,18,28-29,34H,1,4,13,17,19-21,32H2,2H3;(H,6,7).

What are the key properties of [4-[(3-ethylphenyl)methyl-phenylmethoxycarbonylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]azanium;2,2,2-trifluoroacetate?

[4-[(3-ethylphenyl)methyl-phenylmethoxycarbonylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 620.64 g/mol, XLogP of 3.60, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-ethylphenyl)methyl-phenylmethoxycarbonylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 22046581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).