1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea

C27H31ClF5N3O3 — CID 167180815

About 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea (PubChem CID 167180815) has the molecular formula C27H31ClF5N3O3 and a molecular weight of 576.01 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea
• PubChem CID: 167180815
• Molecular Formula: C27H31ClF5N3O3
• Molecular Weight: 576.01 g/mol
• Exact Mass: 575.20
• IUPAC Name: 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea
• SMILES: CCCCCC1CCNC(Oc2ccc(F)cc2C2(C(F)(F)F)CCO2)C1NC(=O)Nc1ccc(Cl)cc1F
• InChI: InChI=1S/C27H31ClF5N3O3/c1-2-3-4-5-16-10-12-34-24(23(16)36-25(37)35-21-8-6-17(28)14-20(21)30)39-22-9-7-18(29)15-19(22)26(11-13-38-26)27(31,32)33/h6-9,14-16,23-24,34H,2-5,10-13H2,1H3,(H2,35,36,37)
• InChIKey: ABLCUSBJUNLSCC-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 71.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.01
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea?

The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea (CID 167180815) is 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea.

What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea?

The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea is CCCCCC1CCNC(Oc2ccc(F)cc2C2(C(F)(F)F)CCO2)C1NC(=O)Nc1ccc(Cl)cc1F.

What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea?

The InChIKey is ABLCUSBJUNLSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF5N3O3/c1-2-3-4-5-16-10-12-34-24(23(16)36-25(37)35-21-8-6-17(28)14-20(21)30)39-22-9-7-18(29)15-19(22)26(11-13-38-26)27(31,32)33/h6-9,14-16,23-24,34H,2-5,10-13H2,1H3,(H2,35,36,37).

What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea?

1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea has a molecular weight of 576.01 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea is sourced from PubChem (CID 167180815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).