2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide

C26H30ClFN4O3 — CID 21076153

About 2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide

2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide (PubChem CID 21076153) has the molecular formula C26H30ClFN4O3 and a molecular weight of 501.00 g/mol. Its IUPAC name is 2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide
• PubChem CID: 21076153
• Molecular Formula: C26H30ClFN4O3
• Molecular Weight: 501.00 g/mol
• Exact Mass: 500.20
• IUPAC Name: 2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide
• SMILES: CC(=O)NCC(=O)NCCCc1cccc(N2CC3CN(C(=O)c4c(F)cccc4Cl)CC3C2)c1
• InChI: InChI=1S/C26H30ClFN4O3/c1-17(33)30-12-24(34)29-10-4-6-18-5-2-7-21(11-18)31-13-19-15-32(16-20(19)14-31)26(35)25-22(27)8-3-9-23(25)28/h2-3,5,7-9,11,19-20H,4,6,10,12-16H2,1H3,(H,29,34)(H,30,33)
• InChIKey: MZMGYFGBDMOOQN-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.00
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide?

The IUPAC name of 2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide (CID 21076153) is 2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide.

What is the SMILES notation for 2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide?

The canonical SMILES for 2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide is CC(=O)NCC(=O)NCCCc1cccc(N2CC3CN(C(=O)c4c(F)cccc4Cl)CC3C2)c1.

What is the InChIKey of 2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide?

The InChIKey is MZMGYFGBDMOOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O3/c1-17(33)30-12-24(34)29-10-4-6-18-5-2-7-21(11-18)31-13-19-15-32(16-20(19)14-31)26(35)25-22(27)8-3-9-23(25)28/h2-3,5,7-9,11,19-20H,4,6,10,12-16H2,1H3,(H,29,34)(H,30,33).

What are the key properties of 2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide?

2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide has a molecular weight of 501.00 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide is sourced from PubChem (CID 21076153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).