1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one

C21H22F2N2O2 — CID 118217170

IUPAC1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one
SMILESCOc1ccc(C2CN(C3CCN(Cc4ccc(F)c(F)c4)C3=O)C2)cc1
InChIInChI=1S/C21H22F2N2O2/c1-27-17-5-3-15(4-6-17)16-12-25(13-16)20-8-9-24(21(20)26)11-14-2-7-18(22)19(23)10-14/h2-7,10,16,20H,8-9,11-13H2,1H3
InChIKeyCXAYCXGQJLSEEV-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.17
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one

1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one (PubChem CID 118217170) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one
PubChem CID118217170
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one
SMILESCOc1ccc(C2CN(C3CCN(Cc4ccc(F)c(F)c4)C3=O)C2)cc1
InChIInChI=1S/C21H22F2N2O2/c1-27-17-5-3-15(4-6-17)16-12-25(13-16)20-8-9-24(21(20)26)11-14-2-7-18(22)19(23)10-14/h2-7,10,16,20H,8-9,11-13H2,1H3
InChIKeyCXAYCXGQJLSEEV-UHFFFAOYSA-N
XLogP3.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one (CID 118217170) is 1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one is COc1ccc(C2CN(C3CCN(Cc4ccc(F)c(F)c4)C3=O)C2)cc1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one?
The InChIKey is CXAYCXGQJLSEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-27-17-5-3-15(4-6-17)16-12-25(13-16)20-8-9-24(21(20)26)11-14-2-7-18(22)19(23)10-14/h2-7,10,16,20H,8-9,11-13H2,1H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one?
1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one has a molecular weight of 372.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 118217170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).