[(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium

C21H24F2N3O2+ — CID 91895771

IUPAC[(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC(F)C1
InChIInChI=1S/C21H23F2N3O2/c1-25(2)20(27)18(19(24)21(28)26-11-17(23)12-26)15-5-3-13(4-6-15)14-7-9-16(22)10-8-14/h3-10,17-19H,11-12,24H2,1-2H3/p+1/t18-,19-/m0/s1
InChIKeyACBMDPQWISSNFH-OALUTQOASA-O
MW388.44 g/mol
LogP1.46
Rot. Bonds5

About [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium

[(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895771) has the molecular formula C21H24F2N3O2+ and a molecular weight of 388.44 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium
PubChem CID91895771
Molecular FormulaC21H24F2N3O2+
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name[(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC(F)C1
InChIInChI=1S/C21H23F2N3O2/c1-25(2)20(27)18(19(24)21(28)26-11-17(23)12-26)15-5-3-13(4-6-15)14-7-9-16(22)10-8-14/h3-10,17-19H,11-12,24H2,1-2H3/p+1/t18-,19-/m0/s1
InChIKeyACBMDPQWISSNFH-OALUTQOASA-O
XLogP1.46
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium (CID 91895771) is [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium is CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC(F)C1.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is ACBMDPQWISSNFH-OALUTQOASA-O. The full InChI is InChI=1S/C21H23F2N3O2/c1-25(2)20(27)18(19(24)21(28)26-11-17(23)12-26)15-5-3-13(4-6-15)14-7-9-16(22)10-8-14/h3-10,17-19H,11-12,24H2,1-2H3/p+1/t18-,19-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 388.44 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dimethylamino)-1-(3-fluoroazetidin-1-yl)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).