4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

C25H24F3N3O2 — CID 24996506

IUPAC4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESO=C(CN1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCCCC2)N1Cc2ccccc2C1
InChIInChI=1S/C25H24F3N3O2/c26-25(27,28)20-10-8-17(9-11-20)22-23(33)31(24(29-22)12-4-1-5-13-24)16-21(32)30-14-18-6-2-3-7-19(18)15-30/h2-3,6-11H,1,4-5,12-16H2
InChIKeyNAEJVRMUNJKBPQ-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.54
Rot. Bonds3

About 4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (PubChem CID 24996506) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.

Molecular Properties

Compound Name4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
PubChem CID24996506
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESO=C(CN1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCCCC2)N1Cc2ccccc2C1
InChIInChI=1S/C25H24F3N3O2/c26-25(27,28)20-10-8-17(9-11-20)22-23(33)31(24(29-22)12-4-1-5-13-24)16-21(32)30-14-18-6-2-3-7-19(18)15-30/h2-3,6-11H,1,4-5,12-16H2
InChIKeyNAEJVRMUNJKBPQ-UHFFFAOYSA-N
XLogP4.54
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The IUPAC name of 4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (CID 24996506) is 4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.
What is the SMILES notation for 4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The canonical SMILES for 4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is O=C(CN1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCCCC2)N1Cc2ccccc2C1.
What is the InChIKey of 4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The InChIKey is NAEJVRMUNJKBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c26-25(27,28)20-10-8-17(9-11-20)22-23(33)31(24(29-22)12-4-1-5-13-24)16-21(32)30-14-18-6-2-3-7-19(18)15-30/h2-3,6-11H,1,4-5,12-16H2.
What are the key properties of 4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one has a molecular weight of 455.48 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is sourced from PubChem (CID 24996506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).