3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide

C16H21F3N4O3 — CID 120812383

IUPAC3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
SMILESO=C(CCc1cccc([N+](=O)[O-])c1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C16H21F3N4O3/c17-16(18,19)14(22-8-6-20-7-9-22)11-21-15(24)5-4-12-2-1-3-13(10-12)23(25)26/h1-3,10,14,20H,4-9,11H2,(H,21,24)
InChIKeyWIQAQXIVWSVZFE-UHFFFAOYSA-N
MW374.36 g/mol
LogP1.48
Rot. Bonds7

About 3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide

3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide (PubChem CID 120812383) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
PubChem CID120812383
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
SMILESO=C(CCc1cccc([N+](=O)[O-])c1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C16H21F3N4O3/c17-16(18,19)14(22-8-6-20-7-9-22)11-21-15(24)5-4-12-2-1-3-13(10-12)23(25)26/h1-3,10,14,20H,4-9,11H2,(H,21,24)
InChIKeyWIQAQXIVWSVZFE-UHFFFAOYSA-N
XLogP1.48
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
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

3-(3,4-dichlorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120810770
4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813479
2-(3-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120810976
2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813291
2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120811752
3-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813332
2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120810717
3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812018
5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide
CID 120811569
2-phenylmethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120811246
2-(3-propan-2-yloxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812892
2-(3-methylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813457

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide?
The IUPAC name of 3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide (CID 120812383) is 3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide.
What is the SMILES notation for 3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide?
The canonical SMILES for 3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide is O=C(CCc1cccc([N+](=O)[O-])c1)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide?
The InChIKey is WIQAQXIVWSVZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O3/c17-16(18,19)14(22-8-6-20-7-9-22)11-21-15(24)5-4-12-2-1-3-13(10-12)23(25)26/h1-3,10,14,20H,4-9,11H2,(H,21,24).
What are the key properties of 3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide?
3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide has a molecular weight of 374.36 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide is sourced from PubChem (CID 120812383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).