sodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide

C31H36F3N3NaO4- — CID 58352891

IUPACsodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2CCc1ccc(C(=O)NCC[C-]=O)cc1.[Na+].[OH-]
InChIInChI=1S/C31H35F3N3O3.Na.H2O/c1-29(2,3)24-12-15-30(16-13-24)36-26(23-6-4-7-25(20-23)31(32,33)34)28(40)37(30)18-14-21-8-10-22(11-9-21)27(39)35-17-5-19-38;;/h4,6-11,20,24H,5,12-18H2,1-3H3,(H,35,39);;1H2/q-1;+1;/p-1
InChIKeyOWNZMYQMAAVWTF-UHFFFAOYSA-M
MW594.63 g/mol
LogP2.57
Rot. Bonds8

About sodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide

sodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide (PubChem CID 58352891) has the molecular formula C31H36F3N3NaO4- and a molecular weight of 594.63 g/mol. Its IUPAC name is sodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide.

Molecular Properties

Compound Namesodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide
PubChem CID58352891
Molecular FormulaC31H36F3N3NaO4-
Molecular Weight594.63 g/mol
Exact Mass594.26
IUPAC Namesodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2CCc1ccc(C(=O)NCC[C-]=O)cc1.[Na+].[OH-]
InChIInChI=1S/C31H35F3N3O3.Na.H2O/c1-29(2,3)24-12-15-30(16-13-24)36-26(23-6-4-7-25(20-23)31(32,33)34)28(40)37(30)18-14-21-8-10-22(11-9-21)27(39)35-17-5-19-38;;/h4,6-11,20,24H,5,12-18H2,1-3H3,(H,35,39);;1H2/q-1;+1;/p-1
InChIKeyOWNZMYQMAAVWTF-UHFFFAOYSA-M
XLogP2.57
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.63
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide?
The IUPAC name of sodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide (CID 58352891) is sodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide.
What is the SMILES notation for sodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide?
The canonical SMILES for sodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide is CC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2CCc1ccc(C(=O)NCC[C-]=O)cc1.[Na+].[OH-].
What is the InChIKey of sodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide?
The InChIKey is OWNZMYQMAAVWTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H35F3N3O3.Na.H2O/c1-29(2,3)24-12-15-30(16-13-24)36-26(23-6-4-7-25(20-23)31(32,33)34)28(40)37(30)18-14-21-8-10-22(11-9-21)27(39)35-17-5-19-38;;/h4,6-11,20,24H,5,12-18H2,1-3H3,(H,35,39);;1H2/q-1;+1;/p-1.
What are the key properties of sodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide?
sodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide has a molecular weight of 594.63 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxopropyl)benzamide;hydroxide is sourced from PubChem (CID 58352891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).