2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide

C16H18F6N4O3 — CID 78788164

IUPAC2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C(=O)NCC(F)(F)F)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18F6N4O3/c1-10(14(27)23-9-15(17,18)19)24-4-6-25(7-5-24)12-3-2-11(16(20,21)22)8-13(12)26(28)29/h2-3,8,10H,4-7,9H2,1H3,(H,23,27)
InChIKeyJSZBUUJGZHEMLF-UHFFFAOYSA-N
MW428.33 g/mol
LogP2.80
Rot. Bonds5

About 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide

2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78788164) has the molecular formula C16H18F6N4O3 and a molecular weight of 428.33 g/mol. Its IUPAC name is 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78788164
Molecular FormulaC16H18F6N4O3
Molecular Weight428.33 g/mol
Exact Mass428.13
IUPAC Name2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C(=O)NCC(F)(F)F)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18F6N4O3/c1-10(14(27)23-9-15(17,18)19)24-4-6-25(7-5-24)12-3-2-11(16(20,21)22)8-13(12)26(28)29/h2-3,8,10H,4-7,9H2,1H3,(H,23,27)
InChIKeyJSZBUUJGZHEMLF-UHFFFAOYSA-N
XLogP2.80
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 55433883
N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46632129
N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46801992
N-(3-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46632206
N-(5-chloro-2-methoxyphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46802088
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119684234
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide
CID 56538301
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 25333213
N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 36911796
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide (CID 78788164) is 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide is CC(C(=O)NCC(F)(F)F)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is JSZBUUJGZHEMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N4O3/c1-10(14(27)23-9-15(17,18)19)24-4-6-25(7-5-24)12-3-2-11(16(20,21)22)8-13(12)26(28)29/h2-3,8,10H,4-7,9H2,1H3,(H,23,27).
What are the key properties of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 428.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78788164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).