[(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

C20H22F3N2O+ — CID 91895836

IUPAC[(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cc(F)cc(F)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H21F3N2O/c1-12(19(24)20(26)25-7-6-16(21)11-25)13-2-4-14(5-3-13)15-8-17(22)10-18(23)9-15/h2-5,8-10,12,16,19H,6-7,11,24H2,1H3/p+1/t12-,16-,19-/m0/s1
InChIKeyKGPJKMVHCVGLJI-UVIMBBFXSA-O
MW363.40 g/mol
LogP2.92
Rot. Bonds4

About [(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

[(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895836) has the molecular formula C20H22F3N2O+ and a molecular weight of 363.40 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895836
Molecular FormulaC20H22F3N2O+
Molecular Weight363.40 g/mol
Exact Mass363.17
IUPAC Name[(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cc(F)cc(F)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H21F3N2O/c1-12(19(24)20(26)25-7-6-16(21)11-25)13-2-4-14(5-3-13)15-8-17(22)10-18(23)9-15/h2-5,8-10,12,16,19H,6-7,11,24H2,1H3/p+1/t12-,16-,19-/m0/s1
InChIKeyKGPJKMVHCVGLJI-UVIMBBFXSA-O
XLogP2.92
TPSA47.95 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895836) is [(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2cc(F)cc(F)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is KGPJKMVHCVGLJI-UVIMBBFXSA-O. The full InChI is InChI=1S/C20H21F3N2O/c1-12(19(24)20(26)25-7-6-16(21)11-25)13-2-4-14(5-3-13)15-8-17(22)10-18(23)9-15/h2-5,8-10,12,16,19H,6-7,11,24H2,1H3/p+1/t12-,16-,19-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 363.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).