8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C23H29F3N2O4 — CID 162558684

IUPAC8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)CCCCNc1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C23H29F3N2O4/c1-3-28-12-9-22(10-13-28)20(15(2)21(31)32-22)19(30)6-4-5-11-27-16-7-8-18(29)17(14-16)23(24,25)26/h7-8,14,27,29H,3-6,9-13H2,1-2H3
InChIKeyILQBPWRBJDWNPB-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.29
Rot. Bonds8

About 8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 162558684) has the molecular formula C23H29F3N2O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID162558684
Molecular FormulaC23H29F3N2O4
Molecular Weight454.49 g/mol
Exact Mass454.21
IUPAC Name8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)CCCCNc1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C23H29F3N2O4/c1-3-28-12-9-22(10-13-28)20(15(2)21(31)32-22)19(30)6-4-5-11-27-16-7-8-18(29)17(14-16)23(24,25)26/h7-8,14,27,29H,3-6,9-13H2,1-2H3
InChIKeyILQBPWRBJDWNPB-UHFFFAOYSA-N
XLogP4.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

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CID 123793687
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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 162558684) is 8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)CCCCNc1ccc(O)c(C(F)(F)F)c1.
What is the InChIKey of 8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is ILQBPWRBJDWNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O4/c1-3-28-12-9-22(10-13-28)20(15(2)21(31)32-22)19(30)6-4-5-11-27-16-7-8-18(29)17(14-16)23(24,25)26/h7-8,14,27,29H,3-6,9-13H2,1-2H3.
What are the key properties of 8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 454.49 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 162558684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).