N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

C28H30F3N3O — CID 53384014

IUPACN-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(N2CCN(C(C(=O)NCc3ccccc3)c3ccc(C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C28H30F3N3O/c1-20-7-6-10-25(21(20)2)33-15-17-34(18-16-33)26(23-11-13-24(14-12-23)28(29,30)31)27(35)32-19-22-8-4-3-5-9-22/h3-14,26H,15-19H2,1-2H3,(H,32,35)
InChIKeyRZBZRTSYSMMRJI-UHFFFAOYSA-N
MW481.56 g/mol
LogP5.50
Rot. Bonds6

About N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 53384014) has the molecular formula C28H30F3N3O and a molecular weight of 481.56 g/mol. Its IUPAC name is N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID53384014
Molecular FormulaC28H30F3N3O
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC NameN-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(N2CCN(C(C(=O)NCc3ccccc3)c3ccc(C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C28H30F3N3O/c1-20-7-6-10-25(21(20)2)33-15-17-34(18-16-33)26(23-11-13-24(14-12-23)28(29,30)31)27(35)32-19-22-8-4-3-5-9-22/h3-14,26H,15-19H2,1-2H3,(H,32,35)
InChIKeyRZBZRTSYSMMRJI-UHFFFAOYSA-N
XLogP5.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 53384014) is N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is Cc1cccc(N2CCN(C(C(=O)NCc3ccccc3)c3ccc(C(F)(F)F)cc3)CC2)c1C.
What is the InChIKey of N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RZBZRTSYSMMRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O/c1-20-7-6-10-25(21(20)2)33-15-17-34(18-16-33)26(23-11-13-24(14-12-23)28(29,30)31)27(35)32-19-22-8-4-3-5-9-22/h3-14,26H,15-19H2,1-2H3,(H,32,35).
What are the key properties of N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 481.56 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 53384014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).