N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C30H38F2N4O3 — CID 91089567

About N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 91089567) has the molecular formula C30H38F2N4O3 and a molecular weight of 540.66 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 91089567
• Molecular Formula: C30H38F2N4O3
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.29
• IUPAC Name: N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: Cc1cc[n+]([O-])c(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCC(F)(F)CC3)c3ccccc3)C[C@H]2C1
• InChI: InChI=1S/C30H38F2N4O3/c1-20-10-15-36(39)21(2)27(20)29(38)35-18-24-16-34(17-25(24)19-35)14-11-26(22-6-4-3-5-7-22)33-28(37)23-8-12-30(31,32)13-9-23/h3-7,10,15,23-26H,8-9,11-14,16-19H2,1-2H3,(H,33,37)/t24-,25?,26?/m0/s1
• InChIKey: JUMCYGAQXMXYEL-IHSPPPAMSA-N
• XLogP: 4.01
• TPSA: 79.59 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	540.66
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 91089567) is N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is Cc1cc[n+]([O-])c(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCC(F)(F)CC3)c3ccccc3)C[C@H]2C1.

What is the InChIKey of N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is JUMCYGAQXMXYEL-IHSPPPAMSA-N. The full InChI is InChI=1S/C30H38F2N4O3/c1-20-10-15-36(39)21(2)27(20)29(38)35-18-24-16-34(17-25(24)19-35)14-11-26(22-6-4-3-5-7-22)33-28(37)23-8-12-30(31,32)13-9-23/h3-7,10,15,23-26H,8-9,11-14,16-19H2,1-2H3,(H,33,37)/t24-,25?,26?/m0/s1.

What are the key properties of N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 91089567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).