2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

C15H20F3N5O3 — CID 120810717

IUPAC2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESO=C(CNc1ccccc1[N+](=O)[O-])NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C15H20F3N5O3/c16-15(17,18)13(22-7-5-19-6-8-22)9-21-14(24)10-20-11-3-1-2-4-12(11)23(25)26/h1-4,13,19-20H,5-10H2,(H,21,24)
InChIKeyLYJLFNUVWPLAQU-UHFFFAOYSA-N
MW375.35 g/mol
LogP0.96
Rot. Bonds7

About 2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (PubChem CID 120810717) has the molecular formula C15H20F3N5O3 and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
PubChem CID120810717
Molecular FormulaC15H20F3N5O3
Molecular Weight375.35 g/mol
Exact Mass375.15
IUPAC Name2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESO=C(CNc1ccccc1[N+](=O)[O-])NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C15H20F3N5O3/c16-15(17,18)13(22-7-5-19-6-8-22)9-21-14(24)10-20-11-3-1-2-4-12(11)23(25)26/h1-4,13,19-20H,5-10H2,(H,21,24)
InChIKeyLYJLFNUVWPLAQU-UHFFFAOYSA-N
XLogP0.96
TPSA99.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 50.96
H-Bond Donors ≤ 53
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 2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)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-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120811752
3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120812383
4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813479
2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813291
2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813317
N-[2-(methylamino)propyl]-2-(2-nitroanilino)acetamide
CID 120826811
2-anilino-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120811339
2,2-difluoro-2-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811647
2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778853
3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812018
2-phenylmethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120811246
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813334

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The IUPAC name of 2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (CID 120810717) is 2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is O=C(CNc1ccccc1[N+](=O)[O-])NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The InChIKey is LYJLFNUVWPLAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O3/c16-15(17,18)13(22-7-5-19-6-8-22)9-21-14(24)10-20-11-3-1-2-4-12(11)23(25)26/h1-4,13,19-20H,5-10H2,(H,21,24).
What are the key properties of 2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide has a molecular weight of 375.35 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is sourced from PubChem (CID 120810717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).