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

C29H27ClF3N3O2 — CID 69364900

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

N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2,4-difluorobenzamide (PubChem CID 69364900) has the molecular formula C29H27ClF3N3O2 and a molecular weight of 542.00 g/mol. Its IUPAC name is N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2,4-difluorobenzamide
• PubChem CID: 69364900
• Molecular Formula: C29H27ClF3N3O2
• Molecular Weight: 542.00 g/mol
• Exact Mass: 541.17
• IUPAC Name: N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2,4-difluorobenzamide
• SMILES: O=C(NCCCc1cccc(N2CC3CN(C(=O)c4c(F)cccc4Cl)CC3C2)c1)c1ccc(F)cc1F
• InChI: InChI=1S/C29H27ClF3N3O2/c30-24-7-2-8-25(32)27(24)29(38)36-16-19-14-35(15-20(19)17-36)22-6-1-4-18(12-22)5-3-11-34-28(37)23-10-9-21(31)13-26(23)33/h1-2,4,6-10,12-13,19-20H,3,5,11,14-17H2,(H,34,37)
• InChIKey: JFYPCQWUBQPFRN-UHFFFAOYSA-N
• XLogP: 5.33
• 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	542.00
LogP ≤ 5	5.33
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 N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2,4-difluorobenzamide?

The IUPAC name of N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2,4-difluorobenzamide (CID 69364900) is N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2,4-difluorobenzamide.

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

The canonical SMILES for N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2,4-difluorobenzamide is O=C(NCCCc1cccc(N2CC3CN(C(=O)c4c(F)cccc4Cl)CC3C2)c1)c1ccc(F)cc1F.

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

The InChIKey is JFYPCQWUBQPFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O2/c30-24-7-2-8-25(32)27(24)29(38)36-16-19-14-35(15-20(19)17-36)22-6-1-4-18(12-22)5-3-11-34-28(37)23-10-9-21(31)13-26(23)33/h1-2,4,6-10,12-13,19-20H,3,5,11,14-17H2,(H,34,37).

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

N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2,4-difluorobenzamide has a molecular weight of 542.00 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2,4-difluorobenzamide is sourced from PubChem (CID 69364900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).