2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone

C18H20ClFN2O2 — CID 47000861

IUPAC2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCC(C)c1cc(C2CCCN2C(=O)Cc2ccc(F)cc2Cl)on1
InChIInChI=1S/C18H20ClFN2O2/c1-11(2)15-10-17(24-21-15)16-4-3-7-22(16)18(23)8-12-5-6-13(20)9-14(12)19/h5-6,9-11,16H,3-4,7-8H2,1-2H3
InChIKeyMWWDFGBYNGDKII-UHFFFAOYSA-N
MW350.82 g/mol
LogP4.50
Rot. Bonds4

About 2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone

2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 47000861) has the molecular formula C18H20ClFN2O2 and a molecular weight of 350.82 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID47000861
Molecular FormulaC18H20ClFN2O2
Molecular Weight350.82 g/mol
Exact Mass350.12
IUPAC Name2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCC(C)c1cc(C2CCCN2C(=O)Cc2ccc(F)cc2Cl)on1
InChIInChI=1S/C18H20ClFN2O2/c1-11(2)15-10-17(24-21-15)16-4-3-7-22(16)18(23)8-12-5-6-13(20)9-14(12)19/h5-6,9-11,16H,3-4,7-8H2,1-2H3
InChIKeyMWWDFGBYNGDKII-UHFFFAOYSA-N
XLogP4.50
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone (CID 47000861) is 2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone is CC(C)c1cc(C2CCCN2C(=O)Cc2ccc(F)cc2Cl)on1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is MWWDFGBYNGDKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O2/c1-11(2)15-10-17(24-21-15)16-4-3-7-22(16)18(23)8-12-5-6-13(20)9-14(12)19/h5-6,9-11,16H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?
2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 350.82 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 47000861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).