(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one

C20H15ClF5NO3 — CID 158673091

IUPAC(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one
SMILESO=C(CCc1cc(F)cc(Cl)c1)[C@]1(O)CCN(c2cc(C(F)(F)F)ccc2F)C1=O
InChIInChI=1S/C20H15ClF5NO3/c21-13-7-11(8-14(22)10-13)1-4-17(28)19(30)5-6-27(18(19)29)16-9-12(20(24,25)26)2-3-15(16)23/h2-3,7-10,30H,1,4-6H2/t19-/m1/s1
InChIKeyIEEPHMDFHBLQAU-LJQANCHMSA-N
MW447.79 g/mol
LogP4.31
Rot. Bonds5

About (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one

(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one (PubChem CID 158673091) has the molecular formula C20H15ClF5NO3 and a molecular weight of 447.79 g/mol. Its IUPAC name is (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one
PubChem CID158673091
Molecular FormulaC20H15ClF5NO3
Molecular Weight447.79 g/mol
Exact Mass447.07
IUPAC Name(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one
SMILESO=C(CCc1cc(F)cc(Cl)c1)[C@]1(O)CCN(c2cc(C(F)(F)F)ccc2F)C1=O
InChIInChI=1S/C20H15ClF5NO3/c21-13-7-11(8-14(22)10-13)1-4-17(28)19(30)5-6-27(18(19)29)16-9-12(20(24,25)26)2-3-15(16)23/h2-3,7-10,30H,1,4-6H2/t19-/m1/s1
InChIKeyIEEPHMDFHBLQAU-LJQANCHMSA-N
XLogP4.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.79
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one (CID 158673091) is (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one is O=C(CCc1cc(F)cc(Cl)c1)[C@]1(O)CCN(c2cc(C(F)(F)F)ccc2F)C1=O.
What is the InChIKey of (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one?
The InChIKey is IEEPHMDFHBLQAU-LJQANCHMSA-N. The full InChI is InChI=1S/C20H15ClF5NO3/c21-13-7-11(8-14(22)10-13)1-4-17(28)19(30)5-6-27(18(19)29)16-9-12(20(24,25)26)2-3-15(16)23/h2-3,7-10,30H,1,4-6H2/t19-/m1/s1.
What are the key properties of (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one?
(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one has a molecular weight of 447.79 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 158673091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).