[(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium

C21H27FN3O2+ — CID 91895749

IUPAC[(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H]([NH3+])C(=O)N1CCC(F)CC1
InChIInChI=1S/C21H26FN3O2/c1-14(20(23)21(27)25-11-9-18(22)10-12-25)15-3-5-16(6-4-15)17-7-8-19(26)24(2)13-17/h3-8,13-14,18,20H,9-12,23H2,1-2H3/p+1/t14-,20-/m0/s1
InChIKeyIERQMRRRYQDXGN-XOBRGWDASA-O
MW372.46 g/mol
LogP1.73
Rot. Bonds4

About [(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium

[(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium (PubChem CID 91895749) has the molecular formula C21H27FN3O2+ and a molecular weight of 372.46 g/mol. Its IUPAC name is [(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium
PubChem CID91895749
Molecular FormulaC21H27FN3O2+
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name[(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H]([NH3+])C(=O)N1CCC(F)CC1
InChIInChI=1S/C21H26FN3O2/c1-14(20(23)21(27)25-11-9-18(22)10-12-25)15-3-5-16(6-4-15)17-7-8-19(26)24(2)13-17/h3-8,13-14,18,20H,9-12,23H2,1-2H3/p+1/t14-,20-/m0/s1
InChIKeyIERQMRRRYQDXGN-XOBRGWDASA-O
XLogP1.73
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium (CID 91895749) is [(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H]([NH3+])C(=O)N1CCC(F)CC1.
What is the InChIKey of [(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium?
The InChIKey is IERQMRRRYQDXGN-XOBRGWDASA-O. The full InChI is InChI=1S/C21H26FN3O2/c1-14(20(23)21(27)25-11-9-18(22)10-12-25)15-3-5-16(6-4-15)17-7-8-19(26)24(2)13-17/h3-8,13-14,18,20H,9-12,23H2,1-2H3/p+1/t14-,20-/m0/s1.
What are the key properties of [(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium has a molecular weight of 372.46 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-(4-fluoropiperidin-1-yl)-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).