4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C37H46F3N7O2 — CID 89368026

IUPAC4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(/C=C/c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C37H46F3N7O2/c1-34(2,3)19-18-30(25-11-13-26(14-12-25)32(48)41-23-31-43-45-46-44-31)47-33(49)29(15-10-24-8-7-9-28(22-24)37(38,39)40)42-36(47)20-16-27(17-21-36)35(4,5)6/h7-15,22,27,30H,16-21,23H2,1-6H3,(H,41,48)(H,43,44,45,46)/b15-10+/t27?,30-,36?/m1/s1
InChIKeyLZLDJFYQWCPGLU-SORGKSMGSA-N
MW677.82 g/mol
LogP7.95
Rot. Bonds9

About 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 89368026) has the molecular formula C37H46F3N7O2 and a molecular weight of 677.82 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID89368026
Molecular FormulaC37H46F3N7O2
Molecular Weight677.82 g/mol
Exact Mass677.37
IUPAC Name4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(/C=C/c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C37H46F3N7O2/c1-34(2,3)19-18-30(25-11-13-26(14-12-25)32(48)41-23-31-43-45-46-44-31)47-33(49)29(15-10-24-8-7-9-28(22-24)37(38,39)40)42-36(47)20-16-27(17-21-36)35(4,5)6/h7-15,22,27,30H,16-21,23H2,1-6H3,(H,41,48)(H,43,44,45,46)/b15-10+/t27?,30-,36?/m1/s1
InChIKeyLZLDJFYQWCPGLU-SORGKSMGSA-N
XLogP7.95
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.82
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 89368026) is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(/C=C/c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is LZLDJFYQWCPGLU-SORGKSMGSA-N. The full InChI is InChI=1S/C37H46F3N7O2/c1-34(2,3)19-18-30(25-11-13-26(14-12-25)32(48)41-23-31-43-45-46-44-31)47-33(49)29(15-10-24-8-7-9-28(22-24)37(38,39)40)42-36(47)20-16-27(17-21-36)35(4,5)6/h7-15,22,27,30H,16-21,23H2,1-6H3,(H,41,48)(H,43,44,45,46)/b15-10+/t27?,30-,36?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 677.82 g/mol, XLogP of 7.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 89368026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).