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

C25H28F5N3O4 — CID 170720626

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

N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3,5-difluorophenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720626) has the molecular formula C25H28F5N3O4 and a molecular weight of 529.51 g/mol. Its IUPAC name is N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3,5-difluorophenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3,5-difluorophenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 170720626
• Molecular Formula: C25H28F5N3O4
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3,5-difluorophenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• SMILES: CCC1(OC)CN(c2nc(C(=O)Nc3cc(F)c(OC4CC5CC(C5)C4)c(F)c3)c(CC(F)(F)F)o2)C1
• InChI: InChI=1S/C25H28F5N3O4/c1-3-24(35-2)11-33(12-24)23-32-20(19(37-23)10-25(28,29)30)22(34)31-15-8-17(26)21(18(27)9-15)36-16-6-13-4-14(5-13)7-16/h8-9,13-14,16H,3-7,10-12H2,1-2H3,(H,31,34)
• InChIKey: XBBKMZLXWABWFP-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	5.49
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)-3,5-difluorophenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3,5-difluorophenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720626) is N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3,5-difluorophenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

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

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

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

The InChIKey is XBBKMZLXWABWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N3O4/c1-3-24(35-2)11-33(12-24)23-32-20(19(37-23)10-25(28,29)30)22(34)31-15-8-17(26)21(18(27)9-15)36-16-6-13-4-14(5-13)7-16/h8-9,13-14,16H,3-7,10-12H2,1-2H3,(H,31,34).

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

N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3,5-difluorophenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 529.51 g/mol, XLogP of 5.49, 8 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)-3,5-difluorophenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).