1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

C25H19F3N2O2 — CID 93015502

About 1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 93015502) has the molecular formula C25H19F3N2O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
• PubChem CID: 93015502
• Molecular Formula: C25H19F3N2O2
• Molecular Weight: 436.43 g/mol
• Exact Mass: 436.14
• IUPAC Name: 1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
• SMILES: O=C(Cc1ccc(F)cc1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)c(F)c3)ccc2o1
• InChI: InChI=1S/C25H19F3N2O2/c26-18-7-3-15(4-8-18)12-24(31)30-11-1-2-22(30)25-29-21-14-17(6-10-23(21)32-25)16-5-9-19(27)20(28)13-16/h3-10,13-14,22H,1-2,11-12H2/t22-/m0/s1
• InChIKey: XDIOJQQPDJZFMB-QFIPXVFZSA-N
• XLogP: 5.82
• TPSA: 46.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.43
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (CID 93015502) is 1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)c(F)c3)ccc2o1.

What is the InChIKey of 1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?

The InChIKey is XDIOJQQPDJZFMB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H19F3N2O2/c26-18-7-3-15(4-8-18)12-24(31)30-11-1-2-22(30)25-29-21-14-17(6-10-23(21)32-25)16-5-9-19(27)20(28)13-16/h3-10,13-14,22H,1-2,11-12H2/t22-/m0/s1.

What are the key properties of 1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?

1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 436.43 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 93015502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).