1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide

C33H40ClFN4O5 — CID 91090408

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (PubChem CID 91090408) has the molecular formula C33H40ClFN4O5 and a molecular weight of 627.16 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 91090408
• Molecular Formula: C33H40ClFN4O5
• Molecular Weight: 627.16 g/mol
• Exact Mass: 626.27
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4cc(F)cc5c4OCOC5)CC3C2)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C33H40ClFN4O5/c1-21-4-5-28(14-30(21)34)39(32(41)23-6-10-37(11-7-23)22(2)40)9-3-8-36-15-25-17-38(18-26(25)16-36)33(42)29-13-27(35)12-24-19-43-20-44-31(24)29/h4-5,12-14,23,25-26H,3,6-11,15-20H2,1-2H3
• InChIKey: YSHBNMSNKBGRSI-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 82.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.16
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (CID 91090408) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4cc(F)cc5c4OCOC5)CC3C2)c2ccc(C)c(Cl)c2)CC1.

What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?

The InChIKey is YSHBNMSNKBGRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClFN4O5/c1-21-4-5-28(14-30(21)34)39(32(41)23-6-10-37(11-7-23)22(2)40)9-3-8-36-15-25-17-38(18-26(25)16-36)33(42)29-13-27(35)12-24-19-43-20-44-31(24)29/h4-5,12-14,23,25-26H,3,6-11,15-20H2,1-2H3.

What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide has a molecular weight of 627.16 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 91090408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).