N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide

C21H21F3N4O — CID 168523823

IUPACN-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)18-14-17(6-7-19(18)26-20(29)8-9-25)28-12-10-27(11-13-28)15-16-4-2-1-3-5-16/h1-7,14H,8,10-13,15H2,(H,26,29)
InChIKeyGVLYKKQNFUALRI-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.88
Rot. Bonds5

About N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide

N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide (PubChem CID 168523823) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide
PubChem CID168523823
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)18-14-17(6-7-19(18)26-20(29)8-9-25)28-12-10-27(11-13-28)15-16-4-2-1-3-5-16/h1-7,14H,8,10-13,15H2,(H,26,29)
InChIKeyGVLYKKQNFUALRI-UHFFFAOYSA-N
XLogP3.88
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169373046
1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine
CID 169355499
2-(4-benzylpiperazin-1-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 30863495
2-(2-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide
CID 55788020
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55851212
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973
2-(2-benzyl-1,3-thiazol-4-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]acetamide
CID 55798401
N-[2-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199190
N-(1-benzylpiperidin-4-yl)-2-cyanoacetamide
CID 22689014
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30963766
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 55787869

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide (CID 168523823) is N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide is N#CCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1C(F)(F)F.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide?
The InChIKey is GVLYKKQNFUALRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c22-21(23,24)18-14-17(6-7-19(18)26-20(29)8-9-25)28-12-10-27(11-13-28)15-16-4-2-1-3-5-16/h1-7,14H,8,10-13,15H2,(H,26,29).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide?
N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide has a molecular weight of 402.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide is sourced from PubChem (CID 168523823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).