4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C28H28F3N7O4 — CID 162599414

IUPAC4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1C=CC2(CC1)C(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C28H28F3N7O4/c1-26(2,3)19-12-14-27(15-13-19)23(40)38(20-8-10-21(11-9-20)42-28(29,30)31)25(41)37(27)16-17-4-6-18(7-5-17)22(39)32-24-33-35-36-34-24/h4-12,14,19H,13,15-16H2,1-3H3,(H2,32,33,34,35,36,39)
InChIKeyVVUSCDMMJGJBCH-UHFFFAOYSA-N
MW583.57 g/mol
LogP5.07
Rot. Bonds6

About 4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 162599414) has the molecular formula C28H28F3N7O4 and a molecular weight of 583.57 g/mol. Its IUPAC name is 4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID162599414
Molecular FormulaC28H28F3N7O4
Molecular Weight583.57 g/mol
Exact Mass583.22
IUPAC Name4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1C=CC2(CC1)C(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C28H28F3N7O4/c1-26(2,3)19-12-14-27(15-13-19)23(40)38(20-8-10-21(11-9-20)42-28(29,30)31)25(41)37(27)16-17-4-6-18(7-5-17)22(39)32-24-33-35-36-34-24/h4-12,14,19H,13,15-16H2,1-3H3,(H2,32,33,34,35,36,39)
InChIKeyVVUSCDMMJGJBCH-UHFFFAOYSA-N
XLogP5.07
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.57
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 162599414) is 4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1C=CC2(CC1)C(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of 4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is VVUSCDMMJGJBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O4/c1-26(2,3)19-12-14-27(15-13-19)23(40)38(20-8-10-21(11-9-20)42-28(29,30)31)25(41)37(27)16-17-4-6-18(7-5-17)22(39)32-24-33-35-36-34-24/h4-12,14,19H,13,15-16H2,1-3H3,(H2,32,33,34,35,36,39).
What are the key properties of 4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 583.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 162599414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).