2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone

C15H19F4N3O2 — CID 58542417

IUPAC2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone
SMILESO=C([C@@H]1C[C@@H](F)CN1)N1CC2(CC2)N(C(=O)C(F)(F)F)CC12CC2
InChIInChI=1S/C15H19F4N3O2/c16-9-5-10(20-6-9)11(23)21-7-14(3-4-14)22(8-13(21)1-2-13)12(24)15(17,18)19/h9-10,20H,1-8H2/t9-,10+/m1/s1
InChIKeyUENVUOCWWQXDNJ-ZJUUUORDSA-N
MW349.33 g/mol
LogP0.98
Rot. Bonds1

About 2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone

2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone (PubChem CID 58542417) has the molecular formula C15H19F4N3O2 and a molecular weight of 349.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone
PubChem CID58542417
Molecular FormulaC15H19F4N3O2
Molecular Weight349.33 g/mol
Exact Mass349.14
IUPAC Name2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone
SMILESO=C([C@@H]1C[C@@H](F)CN1)N1CC2(CC2)N(C(=O)C(F)(F)F)CC12CC2
InChIInChI=1S/C15H19F4N3O2/c16-9-5-10(20-6-9)11(23)21-7-14(3-4-14)22(8-13(21)1-2-13)12(24)15(17,18)19/h9-10,20H,1-8H2/t9-,10+/m1/s1
InChIKeyUENVUOCWWQXDNJ-ZJUUUORDSA-N
XLogP0.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone (CID 58542417) is 2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone is O=C([C@@H]1C[C@@H](F)CN1)N1CC2(CC2)N(C(=O)C(F)(F)F)CC12CC2.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone?
The InChIKey is UENVUOCWWQXDNJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H19F4N3O2/c16-9-5-10(20-6-9)11(23)21-7-14(3-4-14)22(8-13(21)1-2-13)12(24)15(17,18)19/h9-10,20H,1-8H2/t9-,10+/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone?
2,2,2-trifluoro-1-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone has a molecular weight of 349.33 g/mol, XLogP of 0.98, 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-[5-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-5,10-diazadispiro[2.2.26.23]decan-10-yl]ethanone is sourced from PubChem (CID 58542417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).