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

C22H25F3N3O2+ — CID 91895775

IUPAC[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-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)N1CCC(F)(F)C1
InChIInChI=1S/C22H24F3N3O2/c1-27(2)20(29)18(19(26)21(30)28-12-11-22(24,25)13-28)16-5-3-14(4-6-16)15-7-9-17(23)10-8-15/h3-10,18-19H,11-13,26H2,1-2H3/p+1/t18-,19-/m0/s1
InChIKeyLXQBASOOJFUCAV-OALUTQOASA-O
MW420.46 g/mol
LogP2.14
Rot. Bonds5

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

[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895775) has the molecular formula C22H25F3N3O2+ and a molecular weight of 420.46 g/mol. Its IUPAC name is [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium
PubChem CID91895775
Molecular FormulaC22H25F3N3O2+
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-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)N1CCC(F)(F)C1
InChIInChI=1S/C22H24F3N3O2/c1-27(2)20(29)18(19(26)21(30)28-12-11-22(24,25)13-28)16-5-3-14(4-6-16)15-7-9-17(23)10-8-15/h3-10,18-19H,11-13,26H2,1-2H3/p+1/t18-,19-/m0/s1
InChIKeyLXQBASOOJFUCAV-OALUTQOASA-O
XLogP2.14
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium (CID 91895775) is [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-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)N1CCC(F)(F)C1.
What is the InChIKey of [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is LXQBASOOJFUCAV-OALUTQOASA-O. The full InChI is InChI=1S/C22H24F3N3O2/c1-27(2)20(29)18(19(26)21(30)28-12-11-22(24,25)13-28)16-5-3-14(4-6-16)15-7-9-17(23)10-8-15/h3-10,18-19H,11-13,26H2,1-2H3/p+1/t18-,19-/m0/s1.
What are the key properties of [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 420.46 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).