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

C30H38ClFN4O2 — CID 69365262

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

N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-3-piperidin-1-ylpropanamide (PubChem CID 69365262) has the molecular formula C30H38ClFN4O2 and a molecular weight of 541.11 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]-3-piperidin-1-ylpropanamide.

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]-3-piperidin-1-ylpropanamide
• PubChem CID: 69365262
• Molecular Formula: C30H38ClFN4O2
• Molecular Weight: 541.11 g/mol
• Exact Mass: 540.27
• 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]-3-piperidin-1-ylpropanamide
• SMILES: O=C(CCN1CCCCC1)NCCCc1cccc(N2CC3CN(C(=O)c4c(F)cccc4Cl)CC3C2)c1
• InChI: InChI=1S/C30H38ClFN4O2/c31-26-10-5-11-27(32)29(26)30(38)36-20-23-18-35(19-24(23)21-36)25-9-4-7-22(17-25)8-6-13-33-28(37)12-16-34-14-2-1-3-15-34/h4-5,7,9-11,17,23-24H,1-3,6,8,12-16,18-21H2,(H,33,37)
• InChIKey: CJEQDHWOALGZIC-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.11
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
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 N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-3-piperidin-1-ylpropanamide?

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]-3-piperidin-1-ylpropanamide (CID 69365262) is N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-3-piperidin-1-ylpropanamide.

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]-3-piperidin-1-ylpropanamide?

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]-3-piperidin-1-ylpropanamide is O=C(CCN1CCCCC1)NCCCc1cccc(N2CC3CN(C(=O)c4c(F)cccc4Cl)CC3C2)c1.

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]-3-piperidin-1-ylpropanamide?

The InChIKey is CJEQDHWOALGZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN4O2/c31-26-10-5-11-27(32)29(26)30(38)36-20-23-18-35(19-24(23)21-36)25-9-4-7-22(17-25)8-6-13-33-28(37)12-16-34-14-2-1-3-15-34/h4-5,7,9-11,17,23-24H,1-3,6,8,12-16,18-21H2,(H,33,37).

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]-3-piperidin-1-ylpropanamide?

N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-3-piperidin-1-ylpropanamide has a molecular weight of 541.11 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 69365262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).