1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide

C30H36ClFN4O3 — CID 90936339

About 1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide

1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide (PubChem CID 90936339) has the molecular formula C30H36ClFN4O3 and a molecular weight of 555.09 g/mol. Its IUPAC name is 1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide
• PubChem CID: 90936339
• Molecular Formula: C30H36ClFN4O3
• Molecular Weight: 555.09 g/mol
• Exact Mass: 554.25
• IUPAC Name: 1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)NC(CCN2CC3CN(C(=O)c4c(F)cccc4Cl)C[C@@H]3C2)c2ccccc2)CC1
• InChI: InChI=1S/C30H36ClFN4O3/c1-20(37)35-14-10-22(11-15-35)29(38)33-27(21-6-3-2-4-7-21)12-13-34-16-23-18-36(19-24(23)17-34)30(39)28-25(31)8-5-9-26(28)32/h2-9,22-24,27H,10-19H2,1H3,(H,33,38)/t23-,24?,27?/m0/s1
• InChIKey: DLVKODFBBGWRGR-HVNPKJTBSA-N
• XLogP: 3.99
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.09
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide (CID 90936339) is 1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)NC(CCN2CC3CN(C(=O)c4c(F)cccc4Cl)C[C@@H]3C2)c2ccccc2)CC1.

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

The InChIKey is DLVKODFBBGWRGR-HVNPKJTBSA-N. The full InChI is InChI=1S/C30H36ClFN4O3/c1-20(37)35-14-10-22(11-15-35)29(38)33-27(21-6-3-2-4-7-21)12-13-34-16-23-18-36(19-24(23)17-34)30(39)28-25(31)8-5-9-26(28)32/h2-9,22-24,27H,10-19H2,1H3,(H,33,38)/t23-,24?,27?/m0/s1.

What are the key properties of 1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide?

1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide has a molecular weight of 555.09 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide is sourced from PubChem (CID 90936339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).