N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide

C22H21F3N4O4 — CID 46556428

IUPACN-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H21F3N4O4/c1-26-21(31)16-5-2-15(3-6-16)4-9-20(30)28-12-10-27(11-13-28)18-8-7-17(22(23,24)25)14-19(18)29(32)33/h2-9,14H,10-13H2,1H3,(H,26,31)/b9-4+
InChIKeyHFYFQUFEUZHGKQ-RUDMXATFSA-N
MW462.43 g/mol
LogP3.34
Rot. Bonds5

About N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide

N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide (PubChem CID 46556428) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide
PubChem CID46556428
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC NameN-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H21F3N4O4/c1-26-21(31)16-5-2-15(3-6-16)4-9-20(30)28-12-10-27(11-13-28)18-8-7-17(22(23,24)25)14-19(18)29(32)33/h2-9,14H,10-13H2,1H3,(H,26,31)/b9-4+
InChIKeyHFYFQUFEUZHGKQ-RUDMXATFSA-N
XLogP3.34
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 5024295
(E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide
CID 6080314
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
(E)-3-(2-ethoxyphenyl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 31523293
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 30699073
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 133279907
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119684234
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide
CID 56538301
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548
N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 36911796

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide (CID 46556428) is N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide is CNC(=O)c1ccc(/C=C/C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide?
The InChIKey is HFYFQUFEUZHGKQ-RUDMXATFSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-26-21(31)16-5-2-15(3-6-16)4-9-20(30)28-12-10-27(11-13-28)18-8-7-17(22(23,24)25)14-19(18)29(32)33/h2-9,14H,10-13H2,1H3,(H,26,31)/b9-4+.
What are the key properties of N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide?
N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide has a molecular weight of 462.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 46556428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).