N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide

C25H28F3N5O2 — CID 55837613

About N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide

N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide (PubChem CID 55837613) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
• PubChem CID: 55837613
• Molecular Formula: C25H28F3N5O2
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.22
• IUPAC Name: N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
• SMILES: Cc1ccc(CNC(=O)CN2CCN(C(C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1
• InChI: InChI=1S/C25H28F3N5O2/c1-17-6-8-19(9-7-17)15-29-22(34)16-32-10-12-33(13-11-32)18(2)24-30-23(31-35-24)20-4-3-5-21(14-20)25(26,27)28/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,29,34)
• InChIKey: DTWBZKDESPWWIK-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide (CID 55837613) is N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide is Cc1ccc(CNC(=O)CN2CCN(C(C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1.

What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide?

The InChIKey is DTWBZKDESPWWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-17-6-8-19(9-7-17)15-29-22(34)16-32-10-12-33(13-11-32)18(2)24-30-23(31-35-24)20-4-3-5-21(14-20)25(26,27)28/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,29,34).

What are the key properties of N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide?

N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide has a molecular weight of 487.53 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55837613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).