(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C20H16F5NO3 — CID 147188298

IUPAC(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C(CCc1cc(F)cc(F)c1)[C@]1(O)CCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H16F5NO3/c21-14-9-12(10-15(22)11-14)1-6-17(27)19(29)7-8-26(18(19)28)16-4-2-13(3-5-16)20(23,24)25/h2-5,9-11,29H,1,6-8H2/t19-/m1/s1
InChIKeyCAXZVUXWJSGAQY-LJQANCHMSA-N
MW413.34 g/mol
LogP3.65
Rot. Bonds5

About (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 147188298) has the molecular formula C20H16F5NO3 and a molecular weight of 413.34 g/mol. Its IUPAC name is (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID147188298
Molecular FormulaC20H16F5NO3
Molecular Weight413.34 g/mol
Exact Mass413.11
IUPAC Name(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C(CCc1cc(F)cc(F)c1)[C@]1(O)CCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H16F5NO3/c21-14-9-12(10-15(22)11-14)1-6-17(27)19(29)7-8-26(18(19)28)16-4-2-13(3-5-16)20(23,24)25/h2-5,9-11,29H,1,6-8H2/t19-/m1/s1
InChIKeyCAXZVUXWJSGAQY-LJQANCHMSA-N
XLogP3.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.65
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-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 147188298) is (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C(CCc1cc(F)cc(F)c1)[C@]1(O)CCN(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is CAXZVUXWJSGAQY-LJQANCHMSA-N. The full InChI is InChI=1S/C20H16F5NO3/c21-14-9-12(10-15(22)11-14)1-6-17(27)19(29)7-8-26(18(19)28)16-4-2-13(3-5-16)20(23,24)25/h2-5,9-11,29H,1,6-8H2/t19-/m1/s1.
What are the key properties of (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 413.34 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 147188298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).