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

C21H21F3N4O4 — CID 3891451

IUPAC4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide
SMILESO=C(NCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21F3N4O4/c22-21(23,24)16-2-1-3-18(14-16)26-10-12-27(13-11-26)19(29)8-9-25-20(30)15-4-6-17(7-5-15)28(31)32/h1-7,14H,8-13H2,(H,25,30)
InChIKeyVVZYTRRKGMPVKU-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.08
Rot. Bonds6

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

4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide (PubChem CID 3891451) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide
PubChem CID3891451
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide
SMILESO=C(NCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21F3N4O4/c22-21(23,24)16-2-1-3-18(14-16)26-10-12-27(13-11-26)19(29)8-9-25-20(30)15-4-6-17(7-5-15)28(31)32/h1-7,14H,8-13H2,(H,25,30)
InChIKeyVVZYTRRKGMPVKU-UHFFFAOYSA-N
XLogP3.08
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.08
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

4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 17192965
N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 31886454
4-nitro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 7964038
5-nitro-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 40660856
but-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone
CID 53427280
N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 33473802
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
CID 7964592
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate
CID 34121265
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
2-methyl-N-[3-[4-(3-nitrophenyl)piperazin-1-yl]-3-oxopropyl]cyclopropane-1-carboxamide
CID 47041980
2,2,2-trifluoroethyl N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 78905464
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1295436

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide?
The IUPAC name of 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide (CID 3891451) is 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide.
What is the SMILES notation for 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide?
The canonical SMILES for 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide is O=C(NCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide?
The InChIKey is VVZYTRRKGMPVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c22-21(23,24)16-2-1-3-18(14-16)26-10-12-27(13-11-26)19(29)8-9-25-20(30)15-4-6-17(7-5-15)28(31)32/h1-7,14H,8-13H2,(H,25,30).
What are the key properties of 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide?
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide has a molecular weight of 450.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide is sourced from PubChem (CID 3891451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).