3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione

C14H20F3N3O2 — CID 138999963

IUPAC3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H20F3N3O2/c15-14(16,17)9-19-7-4-10(8-19)20-11(21)13(18-12(20)22)5-2-1-3-6-13/h10H,1-9H2,(H,18,22)
InChIKeyJNUPVUVEIYRAFJ-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.88
Rot. Bonds2

About 3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 138999963) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID138999963
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H20F3N3O2/c15-14(16,17)9-19-7-4-10(8-19)20-11(21)13(18-12(20)22)5-2-1-3-6-13/h10H,1-9H2,(H,18,22)
InChIKeyJNUPVUVEIYRAFJ-UHFFFAOYSA-N
XLogP1.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

7-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 167835617
(7aS)-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124918139
3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 175318874
3-[1-(4-methylbenzoyl)piperidin-4-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 127761312
3-[1-(cyclohexanecarbonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084320
3-[(3S)-1-ethylpiperidin-3-yl]-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620696
8-benzoyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620524
6-piperidin-4-yl-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 82395106
8-methyl-9-(2,2,2-trifluoroethyl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64887442
3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084326
(6R,7aR)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124728860
(6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124728858

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 138999963) is 3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCCCC2)C(=O)N1C1CCN(CC(F)(F)F)C1.
What is the InChIKey of 3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is JNUPVUVEIYRAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c15-14(16,17)9-19-7-4-10(8-19)20-11(21)13(18-12(20)22)5-2-1-3-6-13/h10H,1-9H2,(H,18,22).
What are the key properties of 3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 319.33 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 138999963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).