2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone

C13H17F4N3O2 — CID 58542372

IUPAC2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
SMILESO=C([C@@H]1C[C@@H](F)CN1)N1CCN(C(=O)C(F)(F)F)C2(CC2)C1
InChIInChI=1S/C13H17F4N3O2/c14-8-5-9(18-6-8)10(21)19-3-4-20(11(22)13(15,16)17)12(7-19)1-2-12/h8-9,18H,1-7H2/t8-,9+/m1/s1
InChIKeyNGDURQWHDQXLEY-BDAKNGLRSA-N
MW323.29 g/mol
LogP0.45
Rot. Bonds1

About 2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone

2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone (PubChem CID 58542372) has the molecular formula C13H17F4N3O2 and a molecular weight of 323.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
PubChem CID58542372
Molecular FormulaC13H17F4N3O2
Molecular Weight323.29 g/mol
Exact Mass323.13
IUPAC Name2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
SMILESO=C([C@@H]1C[C@@H](F)CN1)N1CCN(C(=O)C(F)(F)F)C2(CC2)C1
InChIInChI=1S/C13H17F4N3O2/c14-8-5-9(18-6-8)10(21)19-3-4-20(11(22)13(15,16)17)12(7-19)1-2-12/h8-9,18H,1-7H2/t8-,9+/m1/s1
InChIKeyNGDURQWHDQXLEY-BDAKNGLRSA-N
XLogP0.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone (CID 58542372) is 2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone is O=C([C@@H]1C[C@@H](F)CN1)N1CCN(C(=O)C(F)(F)F)C2(CC2)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
The InChIKey is NGDURQWHDQXLEY-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H17F4N3O2/c14-8-5-9(18-6-8)10(21)19-3-4-20(11(22)13(15,16)17)12(7-19)1-2-12/h8-9,18H,1-7H2/t8-,9+/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone has a molecular weight of 323.29 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone is sourced from PubChem (CID 58542372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).