1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one

C32H43FN4O4+2 — CID 162493415

About 1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one

1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one (PubChem CID 162493415) has the molecular formula C32H43FN4O4+2 and a molecular weight of 566.72 g/mol. Its IUPAC name is 1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one.

Molecular Properties

• Compound Name: 1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one
• PubChem CID: 162493415
• Molecular Formula: C32H43FN4O4+2
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.33
• IUPAC Name: 1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one
• SMILES: O=C(c1ccc(O[C@H]2CC[NH2+]C2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CC[NH2+]CC3=O)c2)CC1
• InChI: InChI=1S/C32H41FN4O4/c33-24-17-25(37-15-12-35-21-31(37)38)19-28(18-24)40-26-9-13-36(14-10-26)32(39)23-6-7-30(41-27-8-11-34-20-27)29(16-23)22-4-2-1-3-5-22/h6-7,16-19,22,26-27,34-35H,1-5,8-15,20-21H2/p+2/t27-/m0/s1
• InChIKey: XJGWINGRBOSIRN-MHZLTWQESA-P
• XLogP: 2.18
• TPSA: 92.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one?

The IUPAC name of 1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one (CID 162493415) is 1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one.

What is the SMILES notation for 1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one?

The canonical SMILES for 1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one is O=C(c1ccc(O[C@H]2CC[NH2+]C2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CC[NH2+]CC3=O)c2)CC1.

What is the InChIKey of 1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one?

The InChIKey is XJGWINGRBOSIRN-MHZLTWQESA-P. The full InChI is InChI=1S/C32H41FN4O4/c33-24-17-25(37-15-12-35-21-31(37)38)19-28(18-24)40-26-9-13-36(14-10-26)32(39)23-6-7-30(41-27-8-11-34-20-27)29(16-23)22-4-2-1-3-5-22/h6-7,16-19,22,26-27,34-35H,1-5,8-15,20-21H2/p+2/t27-/m0/s1.

What are the key properties of 1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one?

1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one has a molecular weight of 566.72 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazin-4-ium-2-one is sourced from PubChem (CID 162493415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).