4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one

C20H25F3N2O2 — CID 76684911

IUPAC4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one
SMILESCC(C)CCC(=O)N1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C20H25F3N2O2/c1-14(2)3-8-18(26)25-11-9-19(10-12-25)13-17(24-27-19)15-4-6-16(7-5-15)20(21,22)23/h4-7,14H,3,8-13H2,1-2H3
InChIKeyGIEWKEQBWNWRKD-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.63
Rot. Bonds4

About 4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one

4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one (PubChem CID 76684911) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one
PubChem CID76684911
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one
SMILESCC(C)CCC(=O)N1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C20H25F3N2O2/c1-14(2)3-8-18(26)25-11-9-19(10-12-25)13-17(24-27-19)15-4-6-16(7-5-15)20(21,22)23/h4-7,14H,3,8-13H2,1-2H3
InChIKeyGIEWKEQBWNWRKD-UHFFFAOYSA-N
XLogP4.63
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one?
The IUPAC name of 4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one (CID 76684911) is 4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one.
What is the SMILES notation for 4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one?
The canonical SMILES for 4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one is CC(C)CCC(=O)N1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2.
What is the InChIKey of 4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one?
The InChIKey is GIEWKEQBWNWRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2/c1-14(2)3-8-18(26)25-11-9-19(10-12-25)13-17(24-27-19)15-4-6-16(7-5-15)20(21,22)23/h4-7,14H,3,8-13H2,1-2H3.
What are the key properties of 4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one?
4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one has a molecular weight of 382.43 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one is sourced from PubChem (CID 76684911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).