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

C14H19ClF5N3O2 — CID 87396031

IUPAC2,2,2-trifluoro-1-[(6R)-6-(fluoromethyl)-7-[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;hydrochloride
SMILESCl.O=C([C@H]1C[C@@H](F)CN1)N1CC2(CC2)N(C(=O)C(F)(F)F)C[C@@H]1CF
InChIInChI=1S/C14H18F5N3O2.ClH/c15-4-9-6-22(12(24)14(17,18)19)13(1-2-13)7-21(9)11(23)10-3-8(16)5-20-10;/h8-10,20H,1-7H2;1H/t8-,9+,10-;/m1./s1
InChIKeyJJVXODUZRXFVLD-YMQJAAJZSA-N
MW391.77 g/mol
LogP1.21
Rot. Bonds2

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

2,2,2-trifluoro-1-[(6R)-6-(fluoromethyl)-7-[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;hydrochloride (PubChem CID 87396031) has the molecular formula C14H19ClF5N3O2 and a molecular weight of 391.77 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(6R)-6-(fluoromethyl)-7-[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(6R)-6-(fluoromethyl)-7-[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;hydrochloride
PubChem CID87396031
Molecular FormulaC14H19ClF5N3O2
Molecular Weight391.77 g/mol
Exact Mass391.11
IUPAC Name2,2,2-trifluoro-1-[(6R)-6-(fluoromethyl)-7-[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;hydrochloride
SMILESCl.O=C([C@H]1C[C@@H](F)CN1)N1CC2(CC2)N(C(=O)C(F)(F)F)C[C@@H]1CF
InChIInChI=1S/C14H18F5N3O2.ClH/c15-4-9-6-22(12(24)14(17,18)19)13(1-2-13)7-21(9)11(23)10-3-8(16)5-20-10;/h8-10,20H,1-7H2;1H/t8-,9+,10-;/m1./s1
InChIKeyJJVXODUZRXFVLD-YMQJAAJZSA-N
XLogP1.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(6R)-6-(fluoromethyl)-7-[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;hydrochloride?
The IUPAC name of 2,2,2-trifluoro-1-[(6R)-6-(fluoromethyl)-7-[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;hydrochloride (CID 87396031) is 2,2,2-trifluoro-1-[(6R)-6-(fluoromethyl)-7-[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;hydrochloride.
What is the SMILES notation for 2,2,2-trifluoro-1-[(6R)-6-(fluoromethyl)-7-[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;hydrochloride?
The canonical SMILES for 2,2,2-trifluoro-1-[(6R)-6-(fluoromethyl)-7-[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;hydrochloride is Cl.O=C([C@H]1C[C@@H](F)CN1)N1CC2(CC2)N(C(=O)C(F)(F)F)C[C@@H]1CF.
What is the InChIKey of 2,2,2-trifluoro-1-[(6R)-6-(fluoromethyl)-7-[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;hydrochloride?
The InChIKey is JJVXODUZRXFVLD-YMQJAAJZSA-N. The full InChI is InChI=1S/C14H18F5N3O2.ClH/c15-4-9-6-22(12(24)14(17,18)19)13(1-2-13)7-21(9)11(23)10-3-8(16)5-20-10;/h8-10,20H,1-7H2;1H/t8-,9+,10-;/m1./s1.
What are the key properties of 2,2,2-trifluoro-1-[(6R)-6-(fluoromethyl)-7-[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;hydrochloride?
2,2,2-trifluoro-1-[(6R)-6-(fluoromethyl)-7-[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;hydrochloride has a molecular weight of 391.77 g/mol, XLogP of 1.21, 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-[(6R)-6-(fluoromethyl)-7-[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;hydrochloride is sourced from PubChem (CID 87396031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).