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

C20H17ClF2N2O2 — CID 93015604

IUPAC3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C20H17ClF2N2O2/c21-8-7-19(26)25-9-1-2-17(25)20-24-16-10-12(3-6-18(16)27-20)14-5-4-13(22)11-15(14)23/h3-6,10-11,17H,1-2,7-9H2/t17-/m1/s1
InChIKeyGJYMWFDVLBFXTL-QGZVFWFLSA-N
MW390.82 g/mol
LogP5.07
Rot. Bonds4

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

3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 93015604) has the molecular formula C20H17ClF2N2O2 and a molecular weight of 390.82 g/mol. Its IUPAC name is 3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID93015604
Molecular FormulaC20H17ClF2N2O2
Molecular Weight390.82 g/mol
Exact Mass390.09
IUPAC Name3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C20H17ClF2N2O2/c21-8-7-19(26)25-9-1-2-17(25)20-24-16-10-12(3-6-18(16)27-20)14-5-4-13(22)11-15(14)23/h3-6,10-11,17H,1-2,7-9H2/t17-/m1/s1
InChIKeyGJYMWFDVLBFXTL-QGZVFWFLSA-N
XLogP5.07
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.82
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one
CID 93015587
1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 93015605
cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015557
1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 46107362
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
(4-tert-butylphenyl)-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 46107367

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 93015604) is 3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one is O=C(CCCl)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1.
What is the InChIKey of 3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is GJYMWFDVLBFXTL-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17ClF2N2O2/c21-8-7-19(26)25-9-1-2-17(25)20-24-16-10-12(3-6-18(16)27-20)14-5-4-13(22)11-15(14)23/h3-6,10-11,17H,1-2,7-9H2/t17-/m1/s1.
What are the key properties of 3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one?
3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 390.82 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 93015604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).