4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide

C14H17F3N4O3 — CID 120813479

IUPAC4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17F3N4O3/c15-14(16,17)12(20-7-5-18-6-8-20)9-19-13(22)10-1-3-11(4-2-10)21(23)24/h1-4,12,18H,5-9H2,(H,19,22)
InChIKeyHTZZJZNRZIFCPB-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.16
Rot. Bonds5

About 4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide

4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide (PubChem CID 120813479) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
PubChem CID120813479
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17F3N4O3/c15-14(16,17)12(20-7-5-18-6-8-20)9-19-13(22)10-1-3-11(4-2-10)21(23)24/h1-4,12,18H,5-9H2,(H,19,22)
InChIKeyHTZZJZNRZIFCPB-UHFFFAOYSA-N
XLogP1.16
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.16
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

4-acetyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812517
4-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813148
4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811336
4-(trifluoromethoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120811723
4-propanoyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812332
5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide
CID 120811569
4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120810936
4-(difluoromethylsulfanyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812560
4-(propan-2-yloxymethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120810855
1-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-3-carboxamide
CID 120811165
2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813291
3-chloro-2-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812018

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide?
The IUPAC name of 4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide (CID 120813479) is 4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for 4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide is O=C(NCC(N1CCNCC1)C(F)(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide?
The InChIKey is HTZZJZNRZIFCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c15-14(16,17)12(20-7-5-18-6-8-20)9-19-13(22)10-1-3-11(4-2-10)21(23)24/h1-4,12,18H,5-9H2,(H,19,22).
What are the key properties of 4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide?
4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide has a molecular weight of 346.31 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 120813479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).