8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one

C21H27F3N2O4 — CID 59577958

IUPAC8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCCC(C)(O)CC(=O)N1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C21H27F3N2O4/c1-3-19(2,29)14-17(27)25-11-8-20(9-12-25)10-13-26(18(20)28)15-4-6-16(7-5-15)30-21(22,23)24/h4-7,29H,3,8-14H2,1-2H3
InChIKeyPLHSKCBLCBRVET-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.48
Rot. Bonds5

About 8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one

8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 59577958) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID59577958
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCCC(C)(O)CC(=O)N1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C21H27F3N2O4/c1-3-19(2,29)14-17(27)25-11-8-20(9-12-25)10-13-26(18(20)28)15-4-6-16(7-5-15)30-21(22,23)24/h4-7,29H,3,8-14H2,1-2H3
InChIKeyPLHSKCBLCBRVET-UHFFFAOYSA-N
XLogP3.48
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(2-cyclobutylacetyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 59577965
1-oxo-N-propyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 59578009
N-methyl-1-oxo-N-pentyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 59578093
2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 141342179
[1-oxo-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl] N-(2-hydroxy-2-methylpropyl)carbamate
CID 52911924
N-(4-chlorophenyl)-N-ethyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 59578017
2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 66742759
(5R,7R,8R)-7-ethoxy-8-hydroxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 66546472
(5R,7R,8R)-8-hydroxy-7-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 66546654
N-(3-chlorophenyl)-N-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 59577983
8-benzyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 53233981
8-butyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,7-dione
CID 53482684

Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 59577958) is 8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one is CCC(C)(O)CC(=O)N1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C2=O.
What is the InChIKey of 8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is PLHSKCBLCBRVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O4/c1-3-19(2,29)14-17(27)25-11-8-20(9-12-25)10-13-26(18(20)28)15-4-6-16(7-5-15)30-21(22,23)24/h4-7,29H,3,8-14H2,1-2H3.
What are the key properties of 8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 428.45 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 59577958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).