2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide

C17H23F3N5O4+ — CID 8593075

IUPAC2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H22F3N5O4/c1-11(2)21-16(27)22-15(26)10-23-5-7-24(8-6-23)13-4-3-12(17(18,19)20)9-14(13)25(28)29/h3-4,9,11H,5-8,10H2,1-2H3,(H2,21,22,26,27)/p+1
InChIKeyHPMQJSHFUJOQIV-UHFFFAOYSA-O
MW418.40 g/mol
LogP0.55
Rot. Bonds5

About 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide

2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 8593075) has the molecular formula C17H23F3N5O4+ and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID8593075
Molecular FormulaC17H23F3N5O4+
Molecular Weight418.40 g/mol
Exact Mass418.17
IUPAC Name2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H22F3N5O4/c1-11(2)21-16(27)22-15(26)10-23-5-7-24(8-6-23)13-4-3-12(17(18,19)20)9-14(13)25(28)29/h3-4,9,11H,5-8,10H2,1-2H3,(H2,21,22,26,27)/p+1
InChIKeyHPMQJSHFUJOQIV-UHFFFAOYSA-O
XLogP0.55
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 50.55
H-Bond Donors ≤ 53
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
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376867
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8528487
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
N-(3-methylbutan-2-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43001849
N-(6-methylheptan-2-yl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42954158
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78788164
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 55356771
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide (CID 8593075) is 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide is CC(C)NC(=O)NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is HPMQJSHFUJOQIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22F3N5O4/c1-11(2)21-16(27)22-15(26)10-23-5-7-24(8-6-23)13-4-3-12(17(18,19)20)9-14(13)25(28)29/h3-4,9,11H,5-8,10H2,1-2H3,(H2,21,22,26,27)/p+1.
What are the key properties of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 418.40 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 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-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 8593075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).