1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid

C27H35F4N3O5 — CID 162306396

About 1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid

1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 162306396) has the molecular formula C27H35F4N3O5 and a molecular weight of 557.59 g/mol. Its IUPAC name is 1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 162306396
• Molecular Formula: C27H35F4N3O5
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.25
• IUPAC Name: 1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
• SMILES: CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2O)C2CCN(C)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H34FN3O3.C2HF3O2/c1-18(2)17-32-23-8-4-19(5-9-23)15-27-25(31)29(22-10-12-28(3)13-11-22)16-20-6-7-21(26)14-24(20)30;3-2(4,5)1(6)7/h4-9,14,18,22,30H,10-13,15-17H2,1-3H3,(H,27,31);(H,6,7)
• InChIKey: CLLYGPHZKBMHFD-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid (CID 162306396) is 1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid is CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2O)C2CCN(C)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is CLLYGPHZKBMHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O3.C2HF3O2/c1-18(2)17-32-23-8-4-19(5-9-23)15-27-25(31)29(22-10-12-28(3)13-11-22)16-20-6-7-21(26)14-24(20)30;3-2(4,5)1(6)7/h4-9,14,18,22,30H,10-13,15-17H2,1-3H3,(H,27,31);(H,6,7).

What are the key properties of 1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid?

1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 557.59 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162306396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).