2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide

C14H17F3N4O3 — CID 119448305

IUPAC2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide
SMILESO=C(NCCN1CCNCC1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17F3N4O3/c15-14(16,17)10-1-2-11(12(9-10)21(23)24)13(22)19-5-8-20-6-3-18-4-7-20/h1-2,9,18H,3-8H2,(H,19,22)
InChIKeyQYFHAVNPEHCOGM-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.25
Rot. Bonds5

About 2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide

2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide (PubChem CID 119448305) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide
PubChem CID119448305
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide
SMILESO=C(NCCN1CCNCC1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17F3N4O3/c15-14(16,17)10-1-2-11(12(9-10)21(23)24)13(22)19-5-8-20-6-3-18-4-7-20/h1-2,9,18H,3-8H2,(H,19,22)
InChIKeyQYFHAVNPEHCOGM-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
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-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 43808795
N-(2-piperazin-1-ylethyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 119446681
N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119447265
2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride
CID 119428141
5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154765
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447275
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzamide;hydrochloride
CID 119391119
N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
CID 111471387

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide (CID 119448305) is 2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide is O=C(NCCN1CCNCC1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide?
The InChIKey is QYFHAVNPEHCOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c15-14(16,17)10-1-2-11(12(9-10)21(23)24)13(22)19-5-8-20-6-3-18-4-7-20/h1-2,9,18H,3-8H2,(H,19,22).
What are the key properties of 2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide?
2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 346.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 119448305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).