4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C29H34F3N7O3 — CID 10054055

About 4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10054055) has the molecular formula C29H34F3N7O3 and a molecular weight of 585.63 g/mol. Its IUPAC name is 4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 10054055
• Molecular Formula: C29H34F3N7O3
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.27
• IUPAC Name: 4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
• InChI: InChI=1S/C29H34F3N7O3/c1-27(2,3)21-12-14-28(15-13-21)16-17-38(22-8-10-23(11-9-22)42-29(30,31)32)26(41)39(28)18-19-4-6-20(7-5-19)24(40)33-25-34-36-37-35-25/h4-11,21H,12-18H2,1-3H3,(H2,33,34,35,36,37,40)
• InChIKey: FVDONABKZHMTCY-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of 4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10054055) is 4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

What is the SMILES notation for 4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The canonical SMILES for 4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1.

What is the InChIKey of 4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The InChIKey is FVDONABKZHMTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O3/c1-27(2,3)21-12-14-28(15-13-21)16-17-38(22-8-10-23(11-9-22)42-29(30,31)32)26(41)39(28)18-19-4-6-20(7-5-19)24(40)33-25-34-36-37-35-25/h4-11,21H,12-18H2,1-3H3,(H2,33,34,35,36,37,40).

What are the key properties of 4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 585.63 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10054055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).