(3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C33H33F3N4O4 — CID 167160762

About (3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 167160762) has the molecular formula C33H33F3N4O4 and a molecular weight of 606.65 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 167160762
• Molecular Formula: C33H33F3N4O4
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.25
• IUPAC Name: (3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: O=C1N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
• InChI: InChI=1S/C33H33F3N4O4/c34-33(35,36)24-15-13-23(14-16-24)19-25-30(42)39-27(20-22-10-5-2-6-11-22)32(44)40-17-7-12-28(40)31(43)38-26(29(41)37-25)18-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28H,7,12,17-20H2,(H,37,41)(H,38,43)(H,39,42)/t25-,26+,27+,28-/m1/s1
• InChIKey: HVFZIWUMIVFTBV-WXIAYYLYSA-N
• XLogP: 3.19
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 167160762) is (3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is O=C1N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1.

What is the InChIKey of (3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is HVFZIWUMIVFTBV-WXIAYYLYSA-N. The full InChI is InChI=1S/C33H33F3N4O4/c34-33(35,36)24-15-13-23(14-16-24)19-25-30(42)39-27(20-22-10-5-2-6-11-22)32(44)40-17-7-12-28(40)31(43)38-26(29(41)37-25)18-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28H,7,12,17-20H2,(H,37,41)(H,38,43)(H,39,42)/t25-,26+,27+,28-/m1/s1.

What are the key properties of (3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 606.65 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 167160762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).