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

C31H36ClF3N4O3 — CID 90752169

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trifluorobenzoyl)-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-(2,4,6-trifluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (PubChem CID 90752169) has the molecular formula C31H36ClF3N4O3 and a molecular weight of 605.10 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trifluorobenzoyl)-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-(2,4,6-trifluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 90752169
• Molecular Formula: C31H36ClF3N4O3
• Molecular Weight: 605.10 g/mol
• Exact Mass: 604.24
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trifluorobenzoyl)-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)c4c(F)cc(F)cc4F)CC3C2)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C31H36ClF3N4O3/c1-19-4-5-25(14-26(19)32)39(30(41)21-6-10-37(11-7-21)20(2)40)9-3-8-36-15-22-17-38(18-23(22)16-36)31(42)29-27(34)12-24(33)13-28(29)35/h4-5,12-14,21-23H,3,6-11,15-18H2,1-2H3
• InChIKey: MRKHVXWGBYGXHZ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 64.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.10
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trifluorobenzoyl)-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-(2,4,6-trifluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (CID 90752169) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trifluorobenzoyl)-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-(2,4,6-trifluorobenzoyl)-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-(2,4,6-trifluorobenzoyl)-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)c4c(F)cc(F)cc4F)CC3C2)c2ccc(C)c(Cl)c2)CC1.

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

The InChIKey is MRKHVXWGBYGXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF3N4O3/c1-19-4-5-25(14-26(19)32)39(30(41)21-6-10-37(11-7-21)20(2)40)9-3-8-36-15-22-17-38(18-23(22)16-36)31(42)29-27(34)12-24(33)13-28(29)35/h4-5,12-14,21-23H,3,6-11,15-18H2,1-2H3.

What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trifluorobenzoyl)-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-(2,4,6-trifluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide has a molecular weight of 605.10 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trifluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 90752169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).