1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone

C24H25F4N5O3 — CID 66826225

IUPAC1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCc1nc(CC(=O)N2CCN(c3ccc(OC(F)F)c(OC(F)F)c3)CC2Cc2ccccc2)n[nH]1
InChIInChI=1S/C24H25F4N5O3/c1-15-29-21(31-30-15)13-22(34)33-10-9-32(14-18(33)11-16-5-3-2-4-6-16)17-7-8-19(35-23(25)26)20(12-17)36-24(27)28/h2-8,12,18,23-24H,9-11,13-14H2,1H3,(H,29,30,31)
InChIKeyZHSNKAZUBHLFIL-UHFFFAOYSA-N
MW507.49 g/mol
LogP3.82
Rot. Bonds9

About 1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone

1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (PubChem CID 66826225) has the molecular formula C24H25F4N5O3 and a molecular weight of 507.49 g/mol. Its IUPAC name is 1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
PubChem CID66826225
Molecular FormulaC24H25F4N5O3
Molecular Weight507.49 g/mol
Exact Mass507.19
IUPAC Name1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCc1nc(CC(=O)N2CCN(c3ccc(OC(F)F)c(OC(F)F)c3)CC2Cc2ccccc2)n[nH]1
InChIInChI=1S/C24H25F4N5O3/c1-15-29-21(31-30-15)13-22(34)33-10-9-32(14-18(33)11-16-5-3-2-4-6-16)17-7-8-19(35-23(25)26)20(12-17)36-24(27)28/h2-8,12,18,23-24H,9-11,13-14H2,1H3,(H,29,30,31)
InChIKeyZHSNKAZUBHLFIL-UHFFFAOYSA-N
XLogP3.82
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (CID 66826225) is 1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is Cc1nc(CC(=O)N2CCN(c3ccc(OC(F)F)c(OC(F)F)c3)CC2Cc2ccccc2)n[nH]1.
What is the InChIKey of 1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The InChIKey is ZHSNKAZUBHLFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5O3/c1-15-29-21(31-30-15)13-22(34)33-10-9-32(14-18(33)11-16-5-3-2-4-6-16)17-7-8-19(35-23(25)26)20(12-17)36-24(27)28/h2-8,12,18,23-24H,9-11,13-14H2,1H3,(H,29,30,31).
What are the key properties of 1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone has a molecular weight of 507.49 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 66826225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).