6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one

C24H23F6N5O3 — CID 135890983

About 6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one

6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one (PubChem CID 135890983) has the molecular formula C24H23F6N5O3 and a molecular weight of 543.47 g/mol. Its IUPAC name is 6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one.

Molecular Properties

• Compound Name: 6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one
• PubChem CID: 135890983
• Molecular Formula: C24H23F6N5O3
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.17
• IUPAC Name: 6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one
• SMILES: CN1C(=O)CN(Cc2n[nH]c(=O)[nH]2)C(c2ccccc2)C1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H23F6N5O3/c1-34-18(13-38-12-14-7-16(23(25,26)27)9-17(8-14)24(28,29)30)21(15-5-3-2-4-6-15)35(11-20(34)36)10-19-31-22(37)33-32-19/h2-9,18,21H,10-13H2,1H3,(H2,31,32,33,37)
• InChIKey: XFKIOKZDIZDKEO-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 94.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one?

The IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one (CID 135890983) is 6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one.

What is the SMILES notation for 6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one?

The canonical SMILES for 6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one is CN1C(=O)CN(Cc2n[nH]c(=O)[nH]2)C(c2ccccc2)C1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one?

The InChIKey is XFKIOKZDIZDKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5O3/c1-34-18(13-38-12-14-7-16(23(25,26)27)9-17(8-14)24(28,29)30)21(15-5-3-2-4-6-15)35(11-20(34)36)10-19-31-22(37)33-32-19/h2-9,18,21H,10-13H2,1H3,(H2,31,32,33,37).

What are the key properties of 6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one?

6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one has a molecular weight of 543.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperazin-2-one is sourced from PubChem (CID 135890983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).