1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone

C18H20F4N2O2 — CID 71549063

IUPAC1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CNC(C(=O)c1ccc(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C18H20F4N2O2/c1-11(25)24-6-4-17(5-7-24)9-15(23-10-17)16(26)12-2-3-14(19)13(8-12)18(20,21)22/h2-3,8,15,23H,4-7,9-10H2,1H3
InChIKeyCVELDTSYCFWQHV-UHFFFAOYSA-N
MW372.36 g/mol
LogP3.02
Rot. Bonds2

About 1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone

1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone (PubChem CID 71549063) has the molecular formula C18H20F4N2O2 and a molecular weight of 372.36 g/mol. Its IUPAC name is 1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
PubChem CID71549063
Molecular FormulaC18H20F4N2O2
Molecular Weight372.36 g/mol
Exact Mass372.15
IUPAC Name1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CNC(C(=O)c1ccc(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C18H20F4N2O2/c1-11(25)24-6-4-17(5-7-24)9-15(23-10-17)16(26)12-2-3-14(19)13(8-12)18(20,21)22/h2-3,8,15,23H,4-7,9-10H2,1H3
InChIKeyCVELDTSYCFWQHV-UHFFFAOYSA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-fluoro-3-(trifluoromethyl)phenyl]-[(5R)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 95043075
(2,2-dimethylpiperazin-1-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 65460537
[4-fluoro-3-(trifluoromethyl)phenyl]-(2-methylpiperidin-2-yl)methanone
CID 107291162
[4-fluoro-3-(trifluoromethyl)phenyl]-(1-hydroxycycloheptyl)methanone
CID 107288374
1-[(4aR,8aR)-7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72864299
[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81467076
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
CID 115780906
1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 142430037
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 60589048
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660150
[4-fluoro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 107288415
(3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97135110

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
The IUPAC name of 1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone (CID 71549063) is 1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone.
What is the SMILES notation for 1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
The canonical SMILES for 1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone is CC(=O)N1CCC2(CC1)CNC(C(=O)c1ccc(F)c(C(F)(F)F)c1)C2.
What is the InChIKey of 1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
The InChIKey is CVELDTSYCFWQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N2O2/c1-11(25)24-6-4-17(5-7-24)9-15(23-10-17)16(26)12-2-3-14(19)13(8-12)18(20,21)22/h2-3,8,15,23H,4-7,9-10H2,1H3.
What are the key properties of 1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 372.36 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-fluoro-3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 71549063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).