4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C30H29F3N8O3 — CID 10326333

IUPAC4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN2C(=O)N(c3ccc(OC(F)(F)F)cc3)CC23CCN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C30H29F3N8O3/c31-30(32,33)44-25-12-10-24(11-13-25)40-20-29(14-16-39(17-15-29)18-21-4-2-1-3-5-21)41(28(40)43)19-22-6-8-23(9-7-22)26(42)34-27-35-37-38-36-27/h1-13H,14-20H2,(H2,34,35,36,37,38,42)
InChIKeyQCLPQGKPMRAYNM-UHFFFAOYSA-N
MW606.61 g/mol
LogP4.83
Rot. Bonds8

About 4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10326333) has the molecular formula C30H29F3N8O3 and a molecular weight of 606.61 g/mol. Its IUPAC name is 4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID10326333
Molecular FormulaC30H29F3N8O3
Molecular Weight606.61 g/mol
Exact Mass606.23
IUPAC Name4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN2C(=O)N(c3ccc(OC(F)(F)F)cc3)CC23CCN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C30H29F3N8O3/c31-30(32,33)44-25-12-10-24(11-13-25)40-20-29(14-16-39(17-15-29)18-21-4-2-1-3-5-21)41(28(40)43)19-22-6-8-23(9-7-22)26(42)34-27-35-37-38-36-27/h1-13H,14-20H2,(H2,34,35,36,37,38,42)
InChIKeyQCLPQGKPMRAYNM-UHFFFAOYSA-N
XLogP4.83
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.61
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10326333) is 4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN2C(=O)N(c3ccc(OC(F)(F)F)cc3)CC23CCN(Cc2ccccc2)CC3)cc1.
What is the InChIKey of 4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is QCLPQGKPMRAYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O3/c31-30(32,33)44-25-12-10-24(11-13-25)40-20-29(14-16-39(17-15-29)18-21-4-2-1-3-5-21)41(28(40)43)19-22-6-8-23(9-7-22)26(42)34-27-35-37-38-36-27/h1-13H,14-20H2,(H2,34,35,36,37,38,42).
What are the key properties of 4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 606.61 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10326333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).