2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone

C14H19F4N3O2 — CID 87252692

IUPAC2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
SMILESO=C([C@H]1CC[C@@H](CF)N1)N1CCN(C(=O)C(F)(F)F)C2(CC2)C1
InChIInChI=1S/C14H19F4N3O2/c15-7-9-1-2-10(19-9)11(22)20-5-6-21(12(23)14(16,17)18)13(8-20)3-4-13/h9-10,19H,1-8H2/t9-,10+/m0/s1
InChIKeyNOOZTHJCCBUNCN-VHSXEESVSA-N
MW337.32 g/mol
LogP0.84
Rot. Bonds2

About 2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone

2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone (PubChem CID 87252692) has the molecular formula C14H19F4N3O2 and a molecular weight of 337.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
PubChem CID87252692
Molecular FormulaC14H19F4N3O2
Molecular Weight337.32 g/mol
Exact Mass337.14
IUPAC Name2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
SMILESO=C([C@H]1CC[C@@H](CF)N1)N1CCN(C(=O)C(F)(F)F)C2(CC2)C1
InChIInChI=1S/C14H19F4N3O2/c15-7-9-1-2-10(19-9)11(22)20-5-6-21(12(23)14(16,17)18)13(8-20)3-4-13/h9-10,19H,1-8H2/t9-,10+/m0/s1
InChIKeyNOOZTHJCCBUNCN-VHSXEESVSA-N
XLogP0.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone (CID 87252692) is 2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone is O=C([C@H]1CC[C@@H](CF)N1)N1CCN(C(=O)C(F)(F)F)C2(CC2)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
The InChIKey is NOOZTHJCCBUNCN-VHSXEESVSA-N. The full InChI is InChI=1S/C14H19F4N3O2/c15-7-9-1-2-10(19-9)11(22)20-5-6-21(12(23)14(16,17)18)13(8-20)3-4-13/h9-10,19H,1-8H2/t9-,10+/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone has a molecular weight of 337.32 g/mol, XLogP of 0.84, 2 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-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone is sourced from PubChem (CID 87252692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).