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

C31H36F3N3O3 — CID 58352892

IUPAC4-[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
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2CCc1ccc(C(=O)NCCC=O)cc1
InChIInChI=1S/C31H36F3N3O3/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/h4,6-11,19-20,24H,5,12-18H2,1-3H3,(H,35,39)
InChIKeyIGJYODMCVQUQHS-UHFFFAOYSA-N
MW555.64 g/mol
LogP5.83
Rot. Bonds8

About 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

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 (PubChem CID 58352892) has the molecular formula C31H36F3N3O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID58352892
Molecular FormulaC31H36F3N3O3
Molecular Weight555.64 g/mol
Exact Mass555.27
IUPAC Name4-[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
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2CCc1ccc(C(=O)NCCC=O)cc1
InChIInChI=1S/C31H36F3N3O3/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/h4,6-11,19-20,24H,5,12-18H2,1-3H3,(H,35,39)
InChIKeyIGJYODMCVQUQHS-UHFFFAOYSA-N
XLogP5.83
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 58352892) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2CCc1ccc(C(=O)NCCC=O)cc1.
What is the InChIKey of 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?
The InChIKey is IGJYODMCVQUQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O3/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/h4,6-11,19-20,24H,5,12-18H2,1-3H3,(H,35,39).
What are the key properties of 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?
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 has a molecular weight of 555.64 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58352892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).