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

C30H37F3N6O2 — CID 158183067

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

1-[4-[[9-tert-butyl-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)ethanone (PubChem CID 158183067) has the molecular formula C30H37F3N6O2 and a molecular weight of 570.66 g/mol. Its IUPAC name is 1-[4-[[9-tert-butyl-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[[9-tert-butyl-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)ethanone
• PubChem CID: 158183067
• Molecular Formula: C30H37F3N6O2
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.29
• IUPAC Name: 1-[4-[[9-tert-butyl-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)ethanone
• SMILES: CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)CN2Cc1ccc(C(=O)Cc2nn[nH]n2)cc1
• InChI: InChI=1S/C30H37F3N6O2/c1-28(2,3)23-12-14-29(15-13-23)16-17-38(24-8-10-25(11-9-24)41-30(31,32)33)20-39(29)19-21-4-6-22(7-5-21)26(40)18-27-34-36-37-35-27/h4-11,23H,12-20H2,1-3H3,(H,34,35,36,37)
• InChIKey: UCTKSQLFUNAFEF-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[9-tert-butyl-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)ethanone (CID 158183067) is 1-[4-[[9-tert-butyl-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)ethanone.

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

The canonical SMILES for 1-[4-[[9-tert-butyl-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)ethanone is CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)CN2Cc1ccc(C(=O)Cc2nn[nH]n2)cc1.

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

The InChIKey is UCTKSQLFUNAFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O2/c1-28(2,3)23-12-14-29(15-13-23)16-17-38(24-8-10-25(11-9-24)41-30(31,32)33)20-39(29)19-21-4-6-22(7-5-21)26(40)18-27-34-36-37-35-27/h4-11,23H,12-20H2,1-3H3,(H,34,35,36,37).

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

1-[4-[[9-tert-butyl-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)ethanone has a molecular weight of 570.66 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[9-tert-butyl-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)ethanone is sourced from PubChem (CID 158183067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).