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

C14H20F3N3O2 — CID 87252704

IUPAC2,2,2-trifluoro-1-[7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
SMILESC[C@@H]1CC[C@@H](C(=O)N2CCN(C(=O)C(F)(F)F)C3(CC3)C2)N1
InChIInChI=1S/C14H20F3N3O2/c1-9-2-3-10(18-9)11(21)19-6-7-20(12(22)14(15,16)17)13(8-19)4-5-13/h9-10,18H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeyUXDIHKYZXRXYKR-ZJUUUORDSA-N
MW319.33 g/mol
LogP0.89
Rot. Bonds1

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

2,2,2-trifluoro-1-[7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone (PubChem CID 87252704) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
PubChem CID87252704
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name2,2,2-trifluoro-1-[7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
SMILESC[C@@H]1CC[C@@H](C(=O)N2CCN(C(=O)C(F)(F)F)C3(CC3)C2)N1
InChIInChI=1S/C14H20F3N3O2/c1-9-2-3-10(18-9)11(21)19-6-7-20(12(22)14(15,16)17)13(8-19)4-5-13/h9-10,18H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeyUXDIHKYZXRXYKR-ZJUUUORDSA-N
XLogP0.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 50.89
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,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone (CID 87252704) is 2,2,2-trifluoro-1-[7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone is C[C@@H]1CC[C@@H](C(=O)N2CCN(C(=O)C(F)(F)F)C3(CC3)C2)N1.
What is the InChIKey of 2,2,2-trifluoro-1-[7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
The InChIKey is UXDIHKYZXRXYKR-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-9-2-3-10(18-9)11(21)19-6-7-20(12(22)14(15,16)17)13(8-19)4-5-13/h9-10,18H,2-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone?
2,2,2-trifluoro-1-[7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone has a molecular weight of 319.33 g/mol, XLogP of 0.89, 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,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone is sourced from PubChem (CID 87252704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).