[1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium

C32H44FN5O4+2 — CID 162475080

About [1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium

[1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium (PubChem CID 162475080) has the molecular formula C32H44FN5O4+2 and a molecular weight of 581.73 g/mol. Its IUPAC name is [1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium.

Molecular Properties

• Compound Name: [1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium
• PubChem CID: 162475080
• Molecular Formula: C32H44FN5O4+2
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.34
• IUPAC Name: [1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium
• SMILES: CC(C)([NH3+])C(=O)Nc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CC[NH2+]C4)c(C4CCCCC4)c3)CC2)c1
• InChI: InChI=1S/C32H42FN5O4/c1-32(2,34)31(41)36-25-17-23(16-24(33)19-25)30(40)38-14-12-37(13-15-38)29(39)22-8-9-28(42-26-10-11-35-20-26)27(18-22)21-6-4-3-5-7-21/h8-9,16-19,21,26,35H,3-7,10-15,20,34H2,1-2H3,(H,36,41)/p+2/t26-/m0/s1
• InChIKey: BFHYIFATQNTUMK-SANMLTNESA-P
• XLogP: 2.15
• TPSA: 123.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium?

The IUPAC name of [1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium (CID 162475080) is [1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium.

What is the SMILES notation for [1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium?

The canonical SMILES for [1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium is CC(C)([NH3+])C(=O)Nc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CC[NH2+]C4)c(C4CCCCC4)c3)CC2)c1.

What is the InChIKey of [1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium?

The InChIKey is BFHYIFATQNTUMK-SANMLTNESA-P. The full InChI is InChI=1S/C32H42FN5O4/c1-32(2,34)31(41)36-25-17-23(16-24(33)19-25)30(40)38-14-12-37(13-15-38)29(39)22-8-9-28(42-26-10-11-35-20-26)27(18-22)21-6-4-3-5-7-21/h8-9,16-19,21,26,35H,3-7,10-15,20,34H2,1-2H3,(H,36,41)/p+2/t26-/m0/s1.

What are the key properties of [1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium?

[1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium has a molecular weight of 581.73 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 162475080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).