N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide

C27H36FN3O2 — CID 59558080

About N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide

N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide (PubChem CID 59558080) has the molecular formula C27H36FN3O2 and a molecular weight of 453.60 g/mol. Its IUPAC name is N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
• PubChem CID: 59558080
• Molecular Formula: C27H36FN3O2
• Molecular Weight: 453.60 g/mol
• Exact Mass: 453.28
• IUPAC Name: N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
• SMILES: CCCCOc1ccc(C(=O)N(C)c2ccc(N3CC[C@@H]4CN(C(C)C)C[C@@H]43)c(F)c2)cc1
• InChI: InChI=1S/C27H36FN3O2/c1-5-6-15-33-23-10-7-20(8-11-23)27(32)29(4)22-9-12-25(24(28)16-22)31-14-13-21-17-30(19(2)3)18-26(21)31/h7-12,16,19,21,26H,5-6,13-15,17-18H2,1-4H3/t21-,26+/m1/s1
• InChIKey: NNLIURYPQITXQH-RLWLMLJZSA-N
• XLogP: 5.20
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
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-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?

The IUPAC name of N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide (CID 59558080) is N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide.

What is the SMILES notation for N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?

The canonical SMILES for N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide is CCCCOc1ccc(C(=O)N(C)c2ccc(N3CC[C@@H]4CN(C(C)C)C[C@@H]43)c(F)c2)cc1.

What is the InChIKey of N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?

The InChIKey is NNLIURYPQITXQH-RLWLMLJZSA-N. The full InChI is InChI=1S/C27H36FN3O2/c1-5-6-15-33-23-10-7-20(8-11-23)27(32)29(4)22-9-12-25(24(28)16-22)31-14-13-21-17-30(19(2)3)18-26(21)31/h7-12,16,19,21,26H,5-6,13-15,17-18H2,1-4H3/t21-,26+/m1/s1.

What are the key properties of N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?

N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide has a molecular weight of 453.60 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide is sourced from PubChem (CID 59558080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).