N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

C25H33F2N3O3 — CID 52945011

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 52945011) has the molecular formula C25H33F2N3O3 and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 52945011
• Molecular Formula: C25H33F2N3O3
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.25
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)c[n+]([O-])c2)CC1
• InChI: InChI=1S/C25H33F2N3O3/c1-16(31)29-22(10-17-8-20(26)11-21(27)9-17)23(32)13-28-25(5-6-25)19-7-18(12-24(2,3)4)14-30(33)15-19/h7-9,11,14-15,22-23,28,32H,5-6,10,12-13H2,1-4H3,(H,29,31)/t22-,23+/m0/s1
• InChIKey: KZOWDSWZTVEAML-XZOQPEGZSA-N
• XLogP: 2.87
• TPSA: 88.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
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-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 52945011) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)c[n+]([O-])c2)CC1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

The InChIKey is KZOWDSWZTVEAML-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H33F2N3O3/c1-16(31)29-22(10-17-8-20(26)11-21(27)9-17)23(32)13-28-25(5-6-25)19-7-18(12-24(2,3)4)14-30(33)15-19/h7-9,11,14-15,22-23,28,32H,5-6,10,12-13H2,1-4H3,(H,29,31)/t22-,23+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 461.55 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[5-(2,2-dimethylpropyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52945011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).