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

C25H21FN2O2 — CID 93015293

IUPAC2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCC[C@H]1c1nc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C25H21FN2O2/c26-20-11-8-17(9-12-20)15-24(29)28-14-4-7-22(28)25-27-21-16-19(10-13-23(21)30-25)18-5-2-1-3-6-18/h1-3,5-6,8-13,16,22H,4,7,14-15H2/t22-/m0/s1
InChIKeyULMZHAIBUJSGGN-QFIPXVFZSA-N
MW400.45 g/mol
LogP5.54
Rot. Bonds4

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

2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 93015293) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID93015293
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCC[C@H]1c1nc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C25H21FN2O2/c26-20-11-8-17(9-12-20)15-24(29)28-14-4-7-22(28)25-27-21-16-19(10-13-23(21)30-25)18-5-2-1-3-6-18/h1-3,5-6,8-13,16,22H,4,7,14-15H2/t22-/m0/s1
InChIKeyULMZHAIBUJSGGN-QFIPXVFZSA-N
XLogP5.54
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 93015502
1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46107349
2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 93015863
2-(4-fluorophenyl)-1-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 93015864
1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 93015605
1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 93015220
N-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107540
1-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 46107209
(3-fluorophenyl)-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
CID 93015261
1-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 93015596
1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 93015595
[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 46107445

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone (CID 93015293) is 2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CCC[C@H]1c1nc2cc(-c3ccccc3)ccc2o1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is ULMZHAIBUJSGGN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21FN2O2/c26-20-11-8-17(9-12-20)15-24(29)28-14-4-7-22(28)25-27-21-16-19(10-13-23(21)30-25)18-5-2-1-3-6-18/h1-3,5-6,8-13,16,22H,4,7,14-15H2/t22-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 400.45 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 93015293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).