N-[4-(1-bicyclo[1.1.1]pentanylmethoxy)-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

C22H22F5N3O3 — CID 170720228

About N-[4-(1-bicyclo[1.1.1]pentanylmethoxy)-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

N-[4-(1-bicyclo[1.1.1]pentanylmethoxy)-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720228) has the molecular formula C22H22F5N3O3 and a molecular weight of 471.43 g/mol. Its IUPAC name is N-[4-(1-bicyclo[1.1.1]pentanylmethoxy)-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1-bicyclo[1.1.1]pentanylmethoxy)-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 170720228
• Molecular Formula: C22H22F5N3O3
• Molecular Weight: 471.43 g/mol
• Exact Mass: 471.16
• IUPAC Name: N-[4-(1-bicyclo[1.1.1]pentanylmethoxy)-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• SMILES: O=C(Nc1cc(F)c(OCC23CC(C2)C3)c(F)c1)c1nc(N2CCCC2)oc1CC(F)(F)F
• InChI: InChI=1S/C22H22F5N3O3/c23-14-5-13(6-15(24)18(14)32-11-21-7-12(8-21)9-21)28-19(31)17-16(10-22(25,26)27)33-20(29-17)30-3-1-2-4-30/h5-6,12H,1-4,7-11H2,(H,28,31)
• InChIKey: FECNJQSPJRQOCK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.43
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-bicyclo[1.1.1]pentanylmethoxy)-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[4-(1-bicyclo[1.1.1]pentanylmethoxy)-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720228) is N-[4-(1-bicyclo[1.1.1]pentanylmethoxy)-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[4-(1-bicyclo[1.1.1]pentanylmethoxy)-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[4-(1-bicyclo[1.1.1]pentanylmethoxy)-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is O=C(Nc1cc(F)c(OCC23CC(C2)C3)c(F)c1)c1nc(N2CCCC2)oc1CC(F)(F)F.

What is the InChIKey of N-[4-(1-bicyclo[1.1.1]pentanylmethoxy)-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is FECNJQSPJRQOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N3O3/c23-14-5-13(6-15(24)18(14)32-11-21-7-12(8-21)9-21)28-19(31)17-16(10-22(25,26)27)33-20(29-17)30-3-1-2-4-30/h5-6,12H,1-4,7-11H2,(H,28,31).

What are the key properties of N-[4-(1-bicyclo[1.1.1]pentanylmethoxy)-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

N-[4-(1-bicyclo[1.1.1]pentanylmethoxy)-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 471.43 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-bicyclo[1.1.1]pentanylmethoxy)-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).