5-[[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]methyl]-1-methyl-1,2,4-triazolidin-3-one

C29H30F6N4O2 — CID 18986187

About 5-[[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]methyl]-1-methyl-1,2,4-triazolidin-3-one

5-[[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]methyl]-1-methyl-1,2,4-triazolidin-3-one (PubChem CID 18986187) has the molecular formula C29H30F6N4O2 and a molecular weight of 580.57 g/mol. Its IUPAC name is 5-[[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]methyl]-1-methyl-1,2,4-triazolidin-3-one.

Molecular Properties

• Compound Name: 5-[[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]methyl]-1-methyl-1,2,4-triazolidin-3-one
• PubChem CID: 18986187
• Molecular Formula: C29H30F6N4O2
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.23
• IUPAC Name: 5-[[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]methyl]-1-methyl-1,2,4-triazolidin-3-one
• SMILES: CN(CC1NC(=O)NN1C)C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H30F6N4O2/c1-38(16-25-36-27(40)37-39(25)2)24(26(20-9-5-3-6-10-20)21-11-7-4-8-12-21)18-41-17-19-13-22(28(30,31)32)15-23(14-19)29(33,34)35/h3-15,24-26H,16-18H2,1-2H3,(H2,36,37,40)
• InChIKey: WWSDHQZZMYJUDI-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]methyl]-1-methyl-1,2,4-triazolidin-3-one?

The IUPAC name of 5-[[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]methyl]-1-methyl-1,2,4-triazolidin-3-one (CID 18986187) is 5-[[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]methyl]-1-methyl-1,2,4-triazolidin-3-one.

What is the SMILES notation for 5-[[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]methyl]-1-methyl-1,2,4-triazolidin-3-one?

The canonical SMILES for 5-[[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]methyl]-1-methyl-1,2,4-triazolidin-3-one is CN(CC1NC(=O)NN1C)C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of 5-[[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]methyl]-1-methyl-1,2,4-triazolidin-3-one?

The InChIKey is WWSDHQZZMYJUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N4O2/c1-38(16-25-36-27(40)37-39(25)2)24(26(20-9-5-3-6-10-20)21-11-7-4-8-12-21)18-41-17-19-13-22(28(30,31)32)15-23(14-19)29(33,34)35/h3-15,24-26H,16-18H2,1-2H3,(H2,36,37,40).

What are the key properties of 5-[[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]methyl]-1-methyl-1,2,4-triazolidin-3-one?

5-[[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]methyl]-1-methyl-1,2,4-triazolidin-3-one has a molecular weight of 580.57 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]methyl]-1-methyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 18986187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).