[(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium

C22H27FN3O2+ — CID 91895773

IUPAC[(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CCCC1
InChIInChI=1S/C22H26FN3O2/c1-25(2)21(27)19(20(24)22(28)26-13-3-4-14-26)17-7-5-15(6-8-17)16-9-11-18(23)12-10-16/h5-12,19-20H,3-4,13-14,24H2,1-2H3/p+1/t19-,20-/m0/s1
InChIKeyYEPCEIRFLLOWNI-PMACEKPBSA-O
MW384.48 g/mol
LogP1.90
Rot. Bonds5

About [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium

[(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium (PubChem CID 91895773) has the molecular formula C22H27FN3O2+ and a molecular weight of 384.48 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium
PubChem CID91895773
Molecular FormulaC22H27FN3O2+
Molecular Weight384.48 g/mol
Exact Mass384.21
IUPAC Name[(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CCCC1
InChIInChI=1S/C22H26FN3O2/c1-25(2)21(27)19(20(24)22(28)26-13-3-4-14-26)17-7-5-15(6-8-17)16-9-11-18(23)12-10-16/h5-12,19-20H,3-4,13-14,24H2,1-2H3/p+1/t19-,20-/m0/s1
InChIKeyYEPCEIRFLLOWNI-PMACEKPBSA-O
XLogP1.90
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.90
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)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium (CID 91895773) is [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium is CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CCCC1.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium?
The InChIKey is YEPCEIRFLLOWNI-PMACEKPBSA-O. The full InChI is InChI=1S/C22H26FN3O2/c1-25(2)21(27)19(20(24)22(28)26-13-3-4-14-26)17-7-5-15(6-8-17)16-9-11-18(23)12-10-16/h5-12,19-20H,3-4,13-14,24H2,1-2H3/p+1/t19-,20-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium has a molecular weight of 384.48 g/mol, XLogP of 1.90, 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)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]azanium is sourced from PubChem (CID 91895773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).