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]-5,5-dimethylhexyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C38H48F3N7O2 — CID 163661062

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]-5,5-dimethylhexyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(C)(C)CCC[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/C38H48F3N7O2/c1-35(2,3)20-8-11-31(26-13-15-27(16-14-26)33(49)42-24-32-44-46-47-45-32)48-34(50)30(17-12-25-9-7-10-29(23-25)38(39,40)41)43-37(48)21-18-28(19-22-37)36(4,5)6/h7,9-10,12-17,23,28,31H,8,11,18-22,24H2,1-6H3,(H,42,49)(H,44,45,46,47)/b17-12+/t28?,31-,37?/m1/s1
InChIKeyIUKJACRWTDVHTI-AMWLGAATSA-N
MW691.84 g/mol
LogP8.34
Rot. Bonds10

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]-5,5-dimethylhexyl]-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]-5,5-dimethylhexyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 163661062) has the molecular formula C38H48F3N7O2 and a molecular weight of 691.84 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]-5,5-dimethylhexyl]-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]-5,5-dimethylhexyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID163661062
Molecular FormulaC38H48F3N7O2
Molecular Weight691.84 g/mol
Exact Mass691.38
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]-5,5-dimethylhexyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(C)(C)CCC[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/C38H48F3N7O2/c1-35(2,3)20-8-11-31(26-13-15-27(16-14-26)33(49)42-24-32-44-46-47-45-32)48-34(50)30(17-12-25-9-7-10-29(23-25)38(39,40)41)43-37(48)21-18-28(19-22-37)36(4,5)6/h7,9-10,12-17,23,28,31H,8,11,18-22,24H2,1-6H3,(H,42,49)(H,44,45,46,47)/b17-12+/t28?,31-,37?/m1/s1
InChIKeyIUKJACRWTDVHTI-AMWLGAATSA-N
XLogP8.34
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.84
LogP ≤ 58.34
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]-5,5-dimethylhexyl]-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]-5,5-dimethylhexyl]-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]-5,5-dimethylhexyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 163661062) 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]-5,5-dimethylhexyl]-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]-5,5-dimethylhexyl]-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]-5,5-dimethylhexyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC(C)(C)CCC[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]-5,5-dimethylhexyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is IUKJACRWTDVHTI-AMWLGAATSA-N. The full InChI is InChI=1S/C38H48F3N7O2/c1-35(2,3)20-8-11-31(26-13-15-27(16-14-26)33(49)42-24-32-44-46-47-45-32)48-34(50)30(17-12-25-9-7-10-29(23-25)38(39,40)41)43-37(48)21-18-28(19-22-37)36(4,5)6/h7,9-10,12-17,23,28,31H,8,11,18-22,24H2,1-6H3,(H,42,49)(H,44,45,46,47)/b17-12+/t28?,31-,37?/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]-5,5-dimethylhexyl]-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]-5,5-dimethylhexyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 691.84 g/mol, XLogP of 8.34, 10 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]-5,5-dimethylhexyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 163661062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).