1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid

C28H35F4N3O4 — CID 87796576

About 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid

1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid (PubChem CID 87796576) has the molecular formula C28H35F4N3O4 and a molecular weight of 553.60 g/mol. Its IUPAC name is 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid.

Molecular Properties

• Compound Name: 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid
• PubChem CID: 87796576
• Molecular Formula: C28H35F4N3O4
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.26
• IUPAC Name: 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid
• SMILES: CCCCCCCC(=O)O.CN1CCC(C(=O)c2cccc(NC(=O)Nc3cc(F)c(F)c(F)c3F)c2)CC1
• InChI: InChI=1S/C20H19F4N3O2.C8H16O2/c1-27-7-5-11(6-8-27)19(28)12-3-2-4-13(9-12)25-20(29)26-15-10-14(21)16(22)18(24)17(15)23;1-2-3-4-5-6-7-8(9)10/h2-4,9-11H,5-8H2,1H3,(H2,25,26,29);2-7H2,1H3,(H,9,10)
• InChIKey: WTCNSRLLSGIDAL-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid?

The IUPAC name of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid (CID 87796576) is 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid.

What is the SMILES notation for 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid?

The canonical SMILES for 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid is CCCCCCCC(=O)O.CN1CCC(C(=O)c2cccc(NC(=O)Nc3cc(F)c(F)c(F)c3F)c2)CC1.

What is the InChIKey of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid?

The InChIKey is WTCNSRLLSGIDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O2.C8H16O2/c1-27-7-5-11(6-8-27)19(28)12-3-2-4-13(9-12)25-20(29)26-15-10-14(21)16(22)18(24)17(15)23;1-2-3-4-5-6-7-8(9)10/h2-4,9-11H,5-8H2,1H3,(H2,25,26,29);2-7H2,1H3,(H,9,10).

What are the key properties of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid?

1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid has a molecular weight of 553.60 g/mol, XLogP of 6.84, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid is sourced from PubChem (CID 87796576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).