2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide

C16H20ClF3N4O3 — CID 55370215

IUPAC2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20ClF3N4O3/c1-10(2)21-15(25)9-22-3-5-23(6-4-22)13-8-12(17)11(16(18,19)20)7-14(13)24(26)27/h7-8,10H,3-6,9H2,1-2H3,(H,21,25)
InChIKeyISTSIBRWLZWGHT-UHFFFAOYSA-N
MW408.81 g/mol
LogP2.91
Rot. Bonds5

About 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 55370215) has the molecular formula C16H20ClF3N4O3 and a molecular weight of 408.81 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID55370215
Molecular FormulaC16H20ClF3N4O3
Molecular Weight408.81 g/mol
Exact Mass408.12
IUPAC Name2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20ClF3N4O3/c1-10(2)21-15(25)9-22-3-5-23(6-4-22)13-8-12(17)11(16(18,19)20)7-14(13)24(26)27/h7-8,10H,3-6,9H2,1-2H3,(H,21,25)
InChIKeyISTSIBRWLZWGHT-UHFFFAOYSA-N
XLogP2.91
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 52.91
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

2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 25333213
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 3986576
1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 133285407
4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 52864203
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566
4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276236
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine
CID 24606737
N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
CID 46571527
N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376727
2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370441
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 55356771
4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 36731145

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 55370215) is 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is ISTSIBRWLZWGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N4O3/c1-10(2)21-15(25)9-22-3-5-23(6-4-22)13-8-12(17)11(16(18,19)20)7-14(13)24(26)27/h7-8,10H,3-6,9H2,1-2H3,(H,21,25).
What are the key properties of 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 408.81 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 55370215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).