2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one

C24H24F3N3O3 — CID 24987590

IUPAC2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one
SMILESCOCc1ccc(C2=NC3(CCCC3)N(C(=O)CNc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C24H24F3N3O3/c1-33-15-16-7-9-17(10-8-16)21-22(32)30(23(29-21)11-2-3-12-23)20(31)14-28-19-6-4-5-18(13-19)24(25,26)27/h4-10,13,28H,2-3,11-12,14-15H2,1H3
InChIKeyCUBWIXBYFYQWTC-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.39
Rot. Bonds6

About 2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one

2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one (PubChem CID 24987590) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one.

Molecular Properties

Compound Name2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one
PubChem CID24987590
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one
SMILESCOCc1ccc(C2=NC3(CCCC3)N(C(=O)CNc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C24H24F3N3O3/c1-33-15-16-7-9-17(10-8-16)21-22(32)30(23(29-21)11-2-3-12-23)20(31)14-28-19-6-4-5-18(13-19)24(25,26)27/h4-10,13,28H,2-3,11-12,14-15H2,1H3
InChIKeyCUBWIXBYFYQWTC-UHFFFAOYSA-N
XLogP4.39
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one?
The IUPAC name of 2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one (CID 24987590) is 2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one.
What is the SMILES notation for 2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one?
The canonical SMILES for 2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one is COCc1ccc(C2=NC3(CCCC3)N(C(=O)CNc3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one?
The InChIKey is CUBWIXBYFYQWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-33-15-16-7-9-17(10-8-16)21-22(32)30(23(29-21)11-2-3-12-23)20(31)14-28-19-6-4-5-18(13-19)24(25,26)27/h4-10,13,28H,2-3,11-12,14-15H2,1H3.
What are the key properties of 2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one?
2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one has a molecular weight of 459.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methoxymethyl)phenyl]-4-[2-[3-(trifluoromethyl)anilino]acetyl]-1,4-diazaspiro[4.4]non-1-en-3-one is sourced from PubChem (CID 24987590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).