N-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide

C16H19F3N4O — CID 141019859

IUPACN-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1c(N2CC(C)NCC2C)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C16H19F3N4O/c1-9-8-23(10(2)7-21-9)13-5-4-12(6-20)14(16(17,18)19)15(13)22-11(3)24/h4-5,9-10,21H,7-8H2,1-3H3,(H,22,24)
InChIKeyJTOLCLIEIRRZGN-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.72
Rot. Bonds2

About N-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide

N-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 141019859) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is N-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide
PubChem CID141019859
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC NameN-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1c(N2CC(C)NCC2C)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C16H19F3N4O/c1-9-8-23(10(2)7-21-9)13-5-4-12(6-20)14(16(17,18)19)15(13)22-11(3)24/h4-5,9-10,21H,7-8H2,1-3H3,(H,22,24)
InChIKeyJTOLCLIEIRRZGN-UHFFFAOYSA-N
XLogP2.72
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide (CID 141019859) is N-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1c(N2CC(C)NCC2C)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of N-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JTOLCLIEIRRZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-9-8-23(10(2)7-21-9)13-5-4-12(6-20)14(16(17,18)19)15(13)22-11(3)24/h4-5,9-10,21H,7-8H2,1-3H3,(H,22,24).
What are the key properties of N-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide?
N-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 340.35 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 141019859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).