3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide

C18H17F3N4O3 — CID 3604633

IUPAC3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)13-2-1-3-14(11-13)23-6-8-24(9-7-23)15-5-4-12(17(22)26)10-16(15)25(27)28/h1-5,10-11H,6-9H2,(H2,22,26)
InChIKeyLIFKXBODIKEQDV-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.04
Rot. Bonds4

About 3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide

3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide (PubChem CID 3604633) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
PubChem CID3604633
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)13-2-1-3-14(11-13)23-6-8-24(9-7-23)15-5-4-12(17(22)26)10-16(15)25(27)28/h1-5,10-11H,6-9H2,(H2,22,26)
InChIKeyLIFKXBODIKEQDV-UHFFFAOYSA-N
XLogP3.04
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
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-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzenesulfonamide
CID 4841617
1-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 18266686
4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 34696171
1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 15998526
4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2948444
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55437125
(3aR,7aS)-2-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98228068
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide
CID 25337134
4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide
CID 133307548

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide?
The IUPAC name of 3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide (CID 3604633) is 3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide?
The canonical SMILES for 3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide is NC(=O)c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide?
The InChIKey is LIFKXBODIKEQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c19-18(20,21)13-2-1-3-14(11-13)23-6-8-24(9-7-23)15-5-4-12(17(22)26)10-16(15)25(27)28/h1-5,10-11H,6-9H2,(H2,22,26).
What are the key properties of 3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide?
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide has a molecular weight of 394.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 3604633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).