3-[3-(4-benzylpiperidine-1-carbonyl)-5-chlorophenoxy]propoxyurea;2,2,2-trifluoroacetic acid

C25H29ClF3N3O6 — CID 18322559

About 3-[3-(4-benzylpiperidine-1-carbonyl)-5-chlorophenoxy]propoxyurea;2,2,2-trifluoroacetic acid

3-[3-(4-benzylpiperidine-1-carbonyl)-5-chlorophenoxy]propoxyurea;2,2,2-trifluoroacetic acid (PubChem CID 18322559) has the molecular formula C25H29ClF3N3O6 and a molecular weight of 559.97 g/mol. Its IUPAC name is 3-[3-(4-benzylpiperidine-1-carbonyl)-5-chlorophenoxy]propoxyurea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[3-(4-benzylpiperidine-1-carbonyl)-5-chlorophenoxy]propoxyurea;2,2,2-trifluoroacetic acid
• PubChem CID: 18322559
• Molecular Formula: C25H29ClF3N3O6
• Molecular Weight: 559.97 g/mol
• Exact Mass: 559.17
• IUPAC Name: 3-[3-(4-benzylpiperidine-1-carbonyl)-5-chlorophenoxy]propoxyurea;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)NOCCCOc1cc(Cl)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28ClN3O4.C2HF3O2/c24-20-14-19(15-21(16-20)30-11-4-12-31-26-23(25)29)22(28)27-9-7-18(8-10-27)13-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-3,5-6,14-16,18H,4,7-13H2,(H3,25,26,29);(H,6,7)
• InChIKey: GHJIXPYPMMRLBX-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.97
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylpiperidine-1-carbonyl)-5-chlorophenoxy]propoxyurea;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[3-(4-benzylpiperidine-1-carbonyl)-5-chlorophenoxy]propoxyurea;2,2,2-trifluoroacetic acid (CID 18322559) is 3-[3-(4-benzylpiperidine-1-carbonyl)-5-chlorophenoxy]propoxyurea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[3-(4-benzylpiperidine-1-carbonyl)-5-chlorophenoxy]propoxyurea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[3-(4-benzylpiperidine-1-carbonyl)-5-chlorophenoxy]propoxyurea;2,2,2-trifluoroacetic acid is NC(=O)NOCCCOc1cc(Cl)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[3-(4-benzylpiperidine-1-carbonyl)-5-chlorophenoxy]propoxyurea;2,2,2-trifluoroacetic acid?

The InChIKey is GHJIXPYPMMRLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4.C2HF3O2/c24-20-14-19(15-21(16-20)30-11-4-12-31-26-23(25)29)22(28)27-9-7-18(8-10-27)13-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-3,5-6,14-16,18H,4,7-13H2,(H3,25,26,29);(H,6,7).

What are the key properties of 3-[3-(4-benzylpiperidine-1-carbonyl)-5-chlorophenoxy]propoxyurea;2,2,2-trifluoroacetic acid?

3-[3-(4-benzylpiperidine-1-carbonyl)-5-chlorophenoxy]propoxyurea;2,2,2-trifluoroacetic acid has a molecular weight of 559.97 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-benzylpiperidine-1-carbonyl)-5-chlorophenoxy]propoxyurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18322559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).