N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide

C26H30F3N5O2 — CID 170591411

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide (PubChem CID 170591411) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide
• PubChem CID: 170591411
• Molecular Formula: C26H30F3N5O2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.24
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide
• SMILES: CCN1C(C)CN(Cc2ccc(N(C=O)Cc3ccc(-c4nnc(C(F)F)o4)cc3F)cc2)CC1C
• InChI: InChI=1S/C26H30F3N5O2/c1-4-34-17(2)12-32(13-18(34)3)14-19-5-9-22(10-6-19)33(16-35)15-21-8-7-20(11-23(21)27)25-30-31-26(36-25)24(28)29/h5-11,16-18,24H,4,12-15H2,1-3H3
• InChIKey: BYYXVIDBBVZSFO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide?

The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide (CID 170591411) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide.

What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide?

The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide is CCN1C(C)CN(Cc2ccc(N(C=O)Cc3ccc(-c4nnc(C(F)F)o4)cc3F)cc2)CC1C.

What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide?

The InChIKey is BYYXVIDBBVZSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-4-34-17(2)12-32(13-18(34)3)14-19-5-9-22(10-6-19)33(16-35)15-21-8-7-20(11-23(21)27)25-30-31-26(36-25)24(28)29/h5-11,16-18,24H,4,12-15H2,1-3H3.

What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide?

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide has a molecular weight of 501.55 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]phenyl]formamide is sourced from PubChem (CID 170591411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).