(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one

C24H18F3NO4 — CID 1046154

IUPAC(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
SMILESCc1ccccc1O[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18F3NO4/c1-14-5-2-3-8-18(14)32-22-21(15-9-10-19-20(11-15)31-13-30-19)28(23(22)29)17-7-4-6-16(12-17)24(25,26)27/h2-12,21-22H,13H2,1H3/t21-,22+/m1/s1
InChIKeyQWWVMSACURUBBB-YADHBBJMSA-N
MW441.41 g/mol
LogP5.28
Rot. Bonds4

About (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one

(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one (PubChem CID 1046154) has the molecular formula C24H18F3NO4 and a molecular weight of 441.41 g/mol. Its IUPAC name is (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
PubChem CID1046154
Molecular FormulaC24H18F3NO4
Molecular Weight441.41 g/mol
Exact Mass441.12
IUPAC Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
SMILESCc1ccccc1O[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18F3NO4/c1-14-5-2-3-8-18(14)32-22-21(15-9-10-19-20(11-15)31-13-30-19)28(23(22)29)17-7-4-6-16(12-17)24(25,26)27/h2-12,21-22H,13H2,1H3/t21-,22+/m1/s1
InChIKeyQWWVMSACURUBBB-YADHBBJMSA-N
XLogP5.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503645
(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one
CID 1046176
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one
CID 2201304
4-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-3-phenoxyazetidin-2-one
CID 621192
4-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-3-(4-methoxyphenoxy)azetidin-2-one
CID 2942982
3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)azetidin-2-one
CID 102536977
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
(3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one
CID 124503589
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one
CID 102056068
(7R)-7-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51688581
(3aR,6aS)-3-(2-methylphenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1415424
(3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 41270678

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one?
The IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one (CID 1046154) is (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one is Cc1ccccc1O[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one?
The InChIKey is QWWVMSACURUBBB-YADHBBJMSA-N. The full InChI is InChI=1S/C24H18F3NO4/c1-14-5-2-3-8-18(14)32-22-21(15-9-10-19-20(11-15)31-13-30-19)28(23(22)29)17-7-4-6-16(12-17)24(25,26)27/h2-12,21-22H,13H2,1H3/t21-,22+/m1/s1.
What are the key properties of (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one?
(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one has a molecular weight of 441.41 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one is sourced from PubChem (CID 1046154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).