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

C21H24F2N3O2+ — CID 91895757

IUPAC[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-1,4-dioxobutan-2-yl]azanium
SMILESCNC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H23F2N3O2/c1-25-20(27)18(19(24)21(28)26-11-10-17(23)12-26)15-4-2-13(3-5-15)14-6-8-16(22)9-7-14/h2-9,17-19H,10-12,24H2,1H3,(H,25,27)/p+1/t17-,18-,19-/m0/s1
InChIKeyNPNIROOXILGOHF-FHWLQOOXSA-O
MW388.44 g/mol
LogP1.50
Rot. Bonds5

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

[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895757) has the molecular formula C21H24F2N3O2+ and a molecular weight of 388.44 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-1,4-dioxobutan-2-yl]azanium
PubChem CID91895757
Molecular FormulaC21H24F2N3O2+
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-1,4-dioxobutan-2-yl]azanium
SMILESCNC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H23F2N3O2/c1-25-20(27)18(19(24)21(28)26-11-10-17(23)12-26)15-4-2-13(3-5-15)14-6-8-16(22)9-7-14/h2-9,17-19H,10-12,24H2,1H3,(H,25,27)/p+1/t17-,18-,19-/m0/s1
InChIKeyNPNIROOXILGOHF-FHWLQOOXSA-O
XLogP1.50
TPSA77.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-1,4-dioxobutan-2-yl]azanium (CID 91895757) is [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-1,4-dioxobutan-2-yl]azanium is CNC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-1,4-dioxobutan-2-yl]azanium?
The InChIKey is NPNIROOXILGOHF-FHWLQOOXSA-O. The full InChI is InChI=1S/C21H23F2N3O2/c1-25-20(27)18(19(24)21(28)26-11-10-17(23)12-26)15-4-2-13(3-5-15)14-6-8-16(22)9-7-14/h2-9,17-19H,10-12,24H2,1H3,(H,25,27)/p+1/t17-,18-,19-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-1,4-dioxobutan-2-yl]azanium has a molecular weight of 388.44 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).