1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C23H24F2N2O2 — CID 46107362

IUPAC1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCC1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C23H24F2N2O2/c1-23(2,3)13-21(28)27-10-4-5-19(27)22-26-18-11-14(6-9-20(18)29-22)16-8-7-15(24)12-17(16)25/h6-9,11-12,19H,4-5,10,13H2,1-3H3
InChIKeySYXAHOCGOKMSMC-UHFFFAOYSA-N
MW398.45 g/mol
LogP5.87
Rot. Bonds3

About 1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 46107362) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID46107362
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCC1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C23H24F2N2O2/c1-23(2,3)13-21(28)27-10-4-5-19(27)22-26-18-11-14(6-9-20(18)29-22)16-8-7-15(24)12-17(16)25/h6-9,11-12,19H,4-5,10,13H2,1-3H3
InChIKeySYXAHOCGOKMSMC-UHFFFAOYSA-N
XLogP5.87
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 93015605
3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 93015604
cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015557
1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one
CID 93015587
(4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 46107367
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-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide
CID 46107637
N-(2,4-difluorophenyl)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107648
[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 93015575
N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107639
[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 93015559

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 46107362) is 1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCCC1c1nc2cc(-c3ccc(F)cc3F)ccc2o1.
What is the InChIKey of 1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is SYXAHOCGOKMSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c1-23(2,3)13-21(28)27-10-4-5-19(27)22-26-18-11-14(6-9-20(18)29-22)16-8-7-15(24)12-17(16)25/h6-9,11-12,19H,4-5,10,13H2,1-3H3.
What are the key properties of 1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 398.45 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 46107362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).