[3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium

C31H43FN4O4+2 — CID 162493381

About [3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium

[3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium (PubChem CID 162493381) has the molecular formula C31H43FN4O4+2 and a molecular weight of 554.71 g/mol. Its IUPAC name is [3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium.

Molecular Properties

• Compound Name: [3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium
• PubChem CID: 162493381
• Molecular Formula: C31H43FN4O4+2
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.33
• IUPAC Name: [3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium
• SMILES: [NH3+]CCC(=O)Nc1cc(F)cc(OC2CCN(C(=O)c3ccc(O[C@H]4CC[NH2+]C4)c(C4CCCCC4)c3)CC2)c1
• InChI: InChI=1S/C31H41FN4O4/c32-23-17-24(35-30(37)8-12-33)19-27(18-23)39-25-10-14-36(15-11-25)31(38)22-6-7-29(40-26-9-13-34-20-26)28(16-22)21-4-2-1-3-5-21/h6-7,16-19,21,25-26,34H,1-5,8-15,20,33H2,(H,35,37)/p+2/t26-/m0/s1
• InChIKey: OYVLUKTWXVMMIX-SANMLTNESA-P
• XLogP: 2.84
• TPSA: 112.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium?

The IUPAC name of [3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium (CID 162493381) is [3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium.

What is the SMILES notation for [3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium?

The canonical SMILES for [3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium is [NH3+]CCC(=O)Nc1cc(F)cc(OC2CCN(C(=O)c3ccc(O[C@H]4CC[NH2+]C4)c(C4CCCCC4)c3)CC2)c1.

What is the InChIKey of [3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium?

The InChIKey is OYVLUKTWXVMMIX-SANMLTNESA-P. The full InChI is InChI=1S/C31H41FN4O4/c32-23-17-24(35-30(37)8-12-33)19-27(18-23)39-25-10-14-36(15-11-25)31(38)22-6-7-29(40-26-9-13-34-20-26)28(16-22)21-4-2-1-3-5-21/h6-7,16-19,21,25-26,34H,1-5,8-15,20,33H2,(H,35,37)/p+2/t26-/m0/s1.

What are the key properties of [3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium?

[3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium has a molecular weight of 554.71 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[1-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluoroanilino]-3-oxopropyl]azanium is sourced from PubChem (CID 162493381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).