3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C23H22F6N4O3 — CID 137068361

About 3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137068361) has the molecular formula C23H22F6N4O3 and a molecular weight of 516.44 g/mol. Its IUPAC name is 3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
• PubChem CID: 137068361
• Molecular Formula: C23H22F6N4O3
• Molecular Weight: 516.44 g/mol
• Exact Mass: 516.16
• IUPAC Name: 3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
• SMILES: CC(F)(F)c1cc(COC2OCCN(Cc3n[nH]c(=O)[nH]3)C2c2ccc(F)cc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H22F6N4O3/c1-22(25,26)15-8-13(9-16(10-15)23(27,28)29)12-36-20-19(14-2-4-17(24)5-3-14)33(6-7-35-20)11-18-30-21(34)32-31-18/h2-5,8-10,19-20H,6-7,11-12H2,1H3,(H2,30,31,32,34)
• InChIKey: ZHUVWBXWIDKRSG-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 83.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.44
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?

The IUPAC name of 3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137068361) is 3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

What is the SMILES notation for 3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?

The canonical SMILES for 3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(F)(F)c1cc(COC2OCCN(Cc3n[nH]c(=O)[nH]3)C2c2ccc(F)cc2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?

The InChIKey is ZHUVWBXWIDKRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O3/c1-22(25,26)15-8-13(9-16(10-15)23(27,28)29)12-36-20-19(14-2-4-17(24)5-3-14)33(6-7-35-20)11-18-30-21(34)32-31-18/h2-5,8-10,19-20H,6-7,11-12H2,1H3,(H2,30,31,32,34).

What are the key properties of 3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?

3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 516.44 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137068361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).