7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane

C31H33F3N6O — CID 22674779

About 7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane

7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane (PubChem CID 22674779) has the molecular formula C31H33F3N6O and a molecular weight of 562.64 g/mol. Its IUPAC name is 7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane.

Molecular Properties

• Compound Name: 7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane
• PubChem CID: 22674779
• Molecular Formula: C31H33F3N6O
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.27
• IUPAC Name: 7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane
• SMILES: COc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC(C(c2ccccc2)c2ccccc2)NC2(CCCC2)C1
• InChI: InChI=1S/C31H33F3N6O/c1-41-27-15-14-25(40-29(31(32,33)34)36-37-38-40)18-24(27)19-39-20-26(35-30(21-39)16-8-9-17-30)28(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-15,18,26,28,35H,8-9,16-17,19-21H2,1H3
• InChIKey: NJOWVYHSPVGOPI-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 68.10 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	562.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane?

The IUPAC name of 7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane (CID 22674779) is 7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane.

What is the SMILES notation for 7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane?

The canonical SMILES for 7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC(C(c2ccccc2)c2ccccc2)NC2(CCCC2)C1.

What is the InChIKey of 7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane?

The InChIKey is NJOWVYHSPVGOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O/c1-41-27-15-14-25(40-29(31(32,33)34)36-37-38-40)18-24(27)19-39-20-26(35-30(21-39)16-8-9-17-30)28(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-15,18,26,28,35H,8-9,16-17,19-21H2,1H3.

What are the key properties of 7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane?

7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane has a molecular weight of 562.64 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane is sourced from PubChem (CID 22674779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).