N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide

C26H33F2N3O4 — CID 170720224

About N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide

N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720224) has the molecular formula C26H33F2N3O4 and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 170720224
• Molecular Formula: C26H33F2N3O4
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.24
• IUPAC Name: N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide
• SMILES: CCC1(OC)CN(c2nc(C(=O)Nc3cc(C)c(OC4CC5CC(C5)C4)c(F)c3)c(CCF)o2)C1
• InChI: InChI=1S/C26H33F2N3O4/c1-4-26(33-3)13-31(14-26)25-30-22(21(35-25)5-6-27)24(32)29-18-7-15(2)23(20(28)12-18)34-19-10-16-8-17(9-16)11-19/h7,12,16-17,19H,4-6,8-11,13-14H2,1-3H3,(H,29,32)
• InChIKey: YXTPDYLOMJONMH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720224) is N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide is CCC1(OC)CN(c2nc(C(=O)Nc3cc(C)c(OC4CC5CC(C5)C4)c(F)c3)c(CCF)o2)C1.

What is the InChIKey of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is YXTPDYLOMJONMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O4/c1-4-26(33-3)13-31(14-26)25-30-22(21(35-25)5-6-27)24(32)29-18-7-15(2)23(20(28)12-18)34-19-10-16-8-17(9-16)11-19/h7,12,16-17,19H,4-6,8-11,13-14H2,1-3H3,(H,29,32).

What are the key properties of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?

N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).