[3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone

C32H41F4NO5 — CID 69095738

About [3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone

[3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone (PubChem CID 69095738) has the molecular formula C32H41F4NO5 and a molecular weight of 595.67 g/mol. Its IUPAC name is [3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone.

Molecular Properties

• Compound Name: [3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone
• PubChem CID: 69095738
• Molecular Formula: C32H41F4NO5
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.29
• IUPAC Name: [3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone
• SMILES: CCOc1cc(-c2c(F)cccc2[C@@](O)(CCCCOC)C2CCCN(C(=O)C3(O)CCCC3)C2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H41F4NO5/c1-3-42-25-19-22(18-24(20-25)32(34,35)36)28-26(11-8-12-27(28)33)31(40,15-6-7-17-41-2)23-10-9-16-37(21-23)29(38)30(39)13-4-5-14-30/h8,11-12,18-20,23,39-40H,3-7,9-10,13-17,21H2,1-2H3/t23?,31-/m1/s1
• InChIKey: NGFWAUGFYOMXCL-ORLYWQOISA-N
• XLogP: 6.46
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone?

The IUPAC name of [3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone (CID 69095738) is [3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone.

What is the SMILES notation for [3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone?

The canonical SMILES for [3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone is CCOc1cc(-c2c(F)cccc2[C@@](O)(CCCCOC)C2CCCN(C(=O)C3(O)CCCC3)C2)cc(C(F)(F)F)c1.

What is the InChIKey of [3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone?

The InChIKey is NGFWAUGFYOMXCL-ORLYWQOISA-N. The full InChI is InChI=1S/C32H41F4NO5/c1-3-42-25-19-22(18-24(20-25)32(34,35)36)28-26(11-8-12-27(28)33)31(40,15-6-7-17-41-2)23-10-9-16-37(21-23)29(38)30(39)13-4-5-14-30/h8,11-12,18-20,23,39-40H,3-7,9-10,13-17,21H2,1-2H3/t23?,31-/m1/s1.

What are the key properties of [3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone?

[3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone has a molecular weight of 595.67 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone is sourced from PubChem (CID 69095738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).