N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

C19H24F3N5O3 — CID 55356771

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24F3N5O3/c1-13(2)18(3,12-23)24-17(28)11-25-6-8-26(9-7-25)15-5-4-14(19(20,21)22)10-16(15)27(29)30/h4-5,10,13H,6-9,11H2,1-3H3,(H,24,28)
InChIKeyVQJFNQGYYKAPSE-UHFFFAOYSA-N
MW427.43 g/mol
LogP2.79
Rot. Bonds6

About N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (PubChem CID 55356771) has the molecular formula C19H24F3N5O3 and a molecular weight of 427.43 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
PubChem CID55356771
Molecular FormulaC19H24F3N5O3
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24F3N5O3/c1-13(2)18(3,12-23)24-17(28)11-25-6-8-26(9-7-25)15-5-4-14(19(20,21)22)10-16(15)27(29)30/h4-5,10,13H,6-9,11H2,1-3H3,(H,24,28)
InChIKeyVQJFNQGYYKAPSE-UHFFFAOYSA-N
XLogP2.79
TPSA102.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 25333213
N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376727
N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376867
N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376638
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058
N-[(4-methoxyphenyl)methyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376628
2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide
CID 46689434
N-(2-cyano-3-methylbutan-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 78611022
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78788164
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119684234
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (CID 55356771) is N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is CC(C)C(C)(C#N)NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The InChIKey is VQJFNQGYYKAPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O3/c1-13(2)18(3,12-23)24-17(28)11-25-6-8-26(9-7-25)15-5-4-14(19(20,21)22)10-16(15)27(29)30/h4-5,10,13H,6-9,11H2,1-3H3,(H,24,28).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide has a molecular weight of 427.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55356771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).