5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one

C18H21F3N2O2 — CID 175404076

IUPAC5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one
SMILESO=C1CCC(CCC(=O)N2CC(c3ccc(C(F)C(F)F)cc3)C2)N1
InChIInChI=1S/C18H21F3N2O2/c19-17(18(20)21)12-3-1-11(2-4-12)13-9-23(10-13)16(25)8-6-14-5-7-15(24)22-14/h1-4,13-14,17-18H,5-10H2,(H,22,24)
InChIKeyGBCKPWFUEBRWTI-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.95
Rot. Bonds6

About 5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one

5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one (PubChem CID 175404076) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one
PubChem CID175404076
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one
SMILESO=C1CCC(CCC(=O)N2CC(c3ccc(C(F)C(F)F)cc3)C2)N1
InChIInChI=1S/C18H21F3N2O2/c19-17(18(20)21)12-3-1-11(2-4-12)13-9-23(10-13)16(25)8-6-14-5-7-15(24)22-14/h1-4,13-14,17-18H,5-10H2,(H,22,24)
InChIKeyGBCKPWFUEBRWTI-UHFFFAOYSA-N
XLogP2.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-[3-oxo-3-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]propyl]-1,3-oxazolidin-2-one
CID 162745538
(4R)-4-[3-oxo-3-[3-[4-(N-phenylanilino)phenyl]azetidin-1-yl]propyl]-1,3-oxazolidin-2-one
CID 162745729
(5S)-5-(3-oxobutyl)pyrrolidin-2-one
CID 174305223
(2S)-1-[3-(5-oxopyrrolidin-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54077398
(4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
CID 162745753
4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one
CID 146000553
(5S)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 92613476
N-methyl-5-[6-[1-[3-[(2R)-5-oxopyrrolidin-2-yl]propanoyl]piperidin-4-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 95834079
5-(2,2-difluoroethyl)pyrrolidin-2-one
CID 67255419
(4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
CID 162745804
(4S)-4-[3-oxo-3-[3-[4-[3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]propyl]oxolan-2-one
CID 164953510
4-[3-oxo-3-[3-(6-spiro[3.3]heptan-2-yl-3-pyridinyl)azetidin-1-yl]propyl]-1,3-oxazolidin-2-one
CID 162745535

Frequently Asked Questions

What is the IUPAC name of 5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one (CID 175404076) is 5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one is O=C1CCC(CCC(=O)N2CC(c3ccc(C(F)C(F)F)cc3)C2)N1.
What is the InChIKey of 5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one?
The InChIKey is GBCKPWFUEBRWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c19-17(18(20)21)12-3-1-11(2-4-12)13-9-23(10-13)16(25)8-6-14-5-7-15(24)22-14/h1-4,13-14,17-18H,5-10H2,(H,22,24).
What are the key properties of 5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one?
5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one has a molecular weight of 354.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 175404076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).