2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide

C27H29F4N5O3 — CID 171474261

About 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide

2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide (PubChem CID 171474261) has the molecular formula C27H29F4N5O3 and a molecular weight of 547.55 g/mol. Its IUPAC name is 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide
• PubChem CID: 171474261
• Molecular Formula: C27H29F4N5O3
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.22
• IUPAC Name: 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide
• SMILES: NC(=NO)c1cccc(N(CC23CCC(c4cnc(C(F)(F)F)nc4)(CC2)OC3)C(=O)CC23CC(F)(C2)C3)c1
• InChI: InChI=1S/C27H29F4N5O3/c28-25-12-24(13-25,14-25)9-20(37)36(19-3-1-2-17(8-19)21(32)35-38)15-23-4-6-26(7-5-23,39-16-23)18-10-33-22(34-11-18)27(29,30)31/h1-3,8,10-11,38H,4-7,9,12-16H2,(H2,32,35)
• InChIKey: FGBTZFUJRCYDGL-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 113.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide?

The IUPAC name of 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide (CID 171474261) is 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide.

What is the SMILES notation for 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide?

The canonical SMILES for 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide is NC(=NO)c1cccc(N(CC23CCC(c4cnc(C(F)(F)F)nc4)(CC2)OC3)C(=O)CC23CC(F)(C2)C3)c1.

What is the InChIKey of 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide?

The InChIKey is FGBTZFUJRCYDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O3/c28-25-12-24(13-25,14-25)9-20(37)36(19-3-1-2-17(8-19)21(32)35-38)15-23-4-6-26(7-5-23,39-16-23)18-10-33-22(34-11-18)27(29,30)31/h1-3,8,10-11,38H,4-7,9,12-16H2,(H2,32,35).

What are the key properties of 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide?

2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide has a molecular weight of 547.55 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide is sourced from PubChem (CID 171474261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).