4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one

C21H21ClFNO2 — CID 59582111

IUPAC4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
SMILESC[C@H](c1ccccc1)N1CC(C(=O)CCc2ccc(F)cc2Cl)CC1=O
InChIInChI=1S/C21H21ClFNO2/c1-14(15-5-3-2-4-6-15)24-13-17(11-21(24)26)20(25)10-8-16-7-9-18(23)12-19(16)22/h2-7,9,12,14,17H,8,10-11,13H2,1H3/t14-,17?/m1/s1
InChIKeyKEDRILADLJPKBF-XPCCGILXSA-N
MW373.86 g/mol
LogP4.59
Rot. Bonds6

About 4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one

4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one (PubChem CID 59582111) has the molecular formula C21H21ClFNO2 and a molecular weight of 373.86 g/mol. Its IUPAC name is 4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
PubChem CID59582111
Molecular FormulaC21H21ClFNO2
Molecular Weight373.86 g/mol
Exact Mass373.12
IUPAC Name4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
SMILESC[C@H](c1ccccc1)N1CC(C(=O)CCc2ccc(F)cc2Cl)CC1=O
InChIInChI=1S/C21H21ClFNO2/c1-14(15-5-3-2-4-6-15)24-13-17(11-21(24)26)20(25)10-8-16-7-9-18(23)12-19(16)22/h2-7,9,12,14,17H,8,10-11,13H2,1H3/t14-,17?/m1/s1
InChIKeyKEDRILADLJPKBF-XPCCGILXSA-N
XLogP4.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
The IUPAC name of 4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one (CID 59582111) is 4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one is C[C@H](c1ccccc1)N1CC(C(=O)CCc2ccc(F)cc2Cl)CC1=O.
What is the InChIKey of 4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
The InChIKey is KEDRILADLJPKBF-XPCCGILXSA-N. The full InChI is InChI=1S/C21H21ClFNO2/c1-14(15-5-3-2-4-6-15)24-13-17(11-21(24)26)20(25)10-8-16-7-9-18(23)12-19(16)22/h2-7,9,12,14,17H,8,10-11,13H2,1H3/t14-,17?/m1/s1.
What are the key properties of 4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one has a molecular weight of 373.86 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-4-fluorophenyl)propanoyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 59582111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).