2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone

C14H19F4N3O2 — CID 58542451

IUPAC2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C14H19F4N3O2/c1-8-6-21(12(23)14(16,17)18)13(2-3-13)7-20(8)11(22)10-4-9(15)5-19-10/h8-10,19H,2-7H2,1H3/t8-,9+,10-/m0/s1
InChIKeyLIBXOJAWXXMAOJ-AEJSXWLSSA-N
MW337.32 g/mol
LogP0.84
Rot. Bonds1

About 2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone

2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone (PubChem CID 58542451) has the molecular formula C14H19F4N3O2 and a molecular weight of 337.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone
PubChem CID58542451
Molecular FormulaC14H19F4N3O2
Molecular Weight337.32 g/mol
Exact Mass337.14
IUPAC Name2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C14H19F4N3O2/c1-8-6-21(12(23)14(16,17)18)13(2-3-13)7-20(8)11(22)10-4-9(15)5-19-10/h8-10,19H,2-7H2,1H3/t8-,9+,10-/m0/s1
InChIKeyLIBXOJAWXXMAOJ-AEJSXWLSSA-N
XLogP0.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone (CID 58542451) is 2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone is C[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
The InChIKey is LIBXOJAWXXMAOJ-AEJSXWLSSA-N. The full InChI is InChI=1S/C14H19F4N3O2/c1-8-6-21(12(23)14(16,17)18)13(2-3-13)7-20(8)11(22)10-4-9(15)5-19-10/h8-10,19H,2-7H2,1H3/t8-,9+,10-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
2,2,2-trifluoro-1-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone has a molecular weight of 337.32 g/mol, XLogP of 0.84, 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-[(6S)-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]ethanone is sourced from PubChem (CID 58542451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).