(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide

C21H25ClFN3O3+2 — CID 8008818

About (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide

(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide (PubChem CID 8008818) has the molecular formula C21H25ClFN3O3+2 and a molecular weight of 421.90 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
• PubChem CID: 8008818
• Molecular Formula: C21H25ClFN3O3+2
• Molecular Weight: 421.90 g/mol
• Exact Mass: 421.16
• IUPAC Name: (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
• SMILES: C[C@H](C(=O)Nc1ccc(F)cc1Cl)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C21H23ClFN3O3/c1-14(21(27)24-18-4-3-16(23)11-17(18)22)26-8-6-25(7-9-26)12-15-2-5-19-20(10-15)29-13-28-19/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,24,27)/p+2/t14-/m1/s1
• InChIKey: CAIUPXHXPQBOBL-CQSZACIVSA-P
• XLogP: 0.52
• TPSA: 56.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.90
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?

The IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide (CID 8008818) is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide.

What is the SMILES notation for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?

The canonical SMILES for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide is C[C@H](C(=O)Nc1ccc(F)cc1Cl)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?

The InChIKey is CAIUPXHXPQBOBL-CQSZACIVSA-P. The full InChI is InChI=1S/C21H23ClFN3O3/c1-14(21(27)24-18-4-3-16(23)11-17(18)22)26-8-6-25(7-9-26)12-15-2-5-19-20(10-15)29-13-28-19/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,24,27)/p+2/t14-/m1/s1.

What are the key properties of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?

(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide has a molecular weight of 421.90 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide is sourced from PubChem (CID 8008818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).