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

C29H27Cl2F2N3O2 — CID 69365082

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

3-chloro-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-4-fluorobenzamide (PubChem CID 69365082) has the molecular formula C29H27Cl2F2N3O2 and a molecular weight of 558.46 g/mol. Its IUPAC name is 3-chloro-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-4-fluorobenzamide
• PubChem CID: 69365082
• Molecular Formula: C29H27Cl2F2N3O2
• Molecular Weight: 558.46 g/mol
• Exact Mass: 557.14
• IUPAC Name: 3-chloro-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-4-fluorobenzamide
• SMILES: O=C(NCCCc1cccc(N2CC3CN(C(=O)c4c(F)cccc4Cl)CC3C2)c1)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C29H27Cl2F2N3O2/c30-23-7-2-8-26(33)27(23)29(38)36-16-20-14-35(15-21(20)17-36)22-6-1-4-18(12-22)5-3-11-34-28(37)19-9-10-25(32)24(31)13-19/h1-2,4,6-10,12-13,20-21H,3,5,11,14-17H2,(H,34,37)
• InChIKey: PSXQYEVOKXBQOB-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.46
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-4-fluorobenzamide (CID 69365082) is 3-chloro-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-4-fluorobenzamide.

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

The canonical SMILES for 3-chloro-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-4-fluorobenzamide is O=C(NCCCc1cccc(N2CC3CN(C(=O)c4c(F)cccc4Cl)CC3C2)c1)c1ccc(F)c(Cl)c1.

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

The InChIKey is PSXQYEVOKXBQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F2N3O2/c30-23-7-2-8-26(33)27(23)29(38)36-16-20-14-35(15-21(20)17-36)22-6-1-4-18(12-22)5-3-11-34-28(37)19-9-10-25(32)24(31)13-19/h1-2,4,6-10,12-13,20-21H,3,5,11,14-17H2,(H,34,37).

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

3-chloro-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-4-fluorobenzamide has a molecular weight of 558.46 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-4-fluorobenzamide is sourced from PubChem (CID 69365082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).