N-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide

C17H21F3N4O — CID 34706072

IUPACN-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESN#CCCNC(=O)CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21F3N4O/c18-17(19,20)15-4-1-3-14(11-15)12-23-7-9-24(10-8-23)13-16(25)22-6-2-5-21/h1,3-4,11H,2,6-10,12-13H2,(H,22,25)
InChIKeyUNVVVNSQLIHQKV-UHFFFAOYSA-N
MW354.38 g/mol
LogP1.85
Rot. Bonds6

About N-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide

N-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide (PubChem CID 34706072) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
PubChem CID34706072
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC NameN-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESN#CCCNC(=O)CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21F3N4O/c18-17(19,20)15-4-1-3-14(11-15)12-23-7-9-24(10-8-23)13-16(25)22-6-2-5-21/h1,3-4,11H,2,6-10,12-13H2,(H,22,25)
InChIKeyUNVVVNSQLIHQKV-UHFFFAOYSA-N
XLogP1.85
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 18124456
N-ethyl-2-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetyl]amino]acetamide
CID 8861904
N-(2-methylbutan-2-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 18088722
N,N-dimethyl-4-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzamide
CID 39948967
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019476
N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 45278519
N-cyclopropyl-2-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzamide
CID 17480349
N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 46673146
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
N-[2-(4-fluorophenyl)ethyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 36852770

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide (CID 34706072) is N-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide is N#CCCNC(=O)CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The InChIKey is UNVVVNSQLIHQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c18-17(19,20)15-4-1-3-14(11-15)12-23-7-9-24(10-8-23)13-16(25)22-6-2-5-21/h1,3-4,11H,2,6-10,12-13H2,(H,22,25).
What are the key properties of N-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
N-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide has a molecular weight of 354.38 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 34706072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).