(E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide

C21H19F3N4O4 — CID 17050115

IUPAC(E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H19F3N4O4/c22-21(23,24)20(30)27-12-10-26(11-13-27)17-7-5-16(6-8-17)25-19(29)9-4-15-2-1-3-18(14-15)28(31)32/h1-9,14H,10-13H2,(H,25,29)/b9-4+
InChIKeyHLQMDROIOHMORQ-RUDMXATFSA-N
MW448.40 g/mol
LogP3.46
Rot. Bonds5

About (E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide

(E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 17050115) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
PubChem CID17050115
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name(E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H19F3N4O4/c22-21(23,24)20(30)27-12-10-26(11-13-27)17-7-5-16(6-8-17)25-19(29)9-4-15-2-1-3-18(14-15)28(31)32/h1-9,14H,10-13H2,(H,25,29)/b9-4+
InChIKeyHLQMDROIOHMORQ-RUDMXATFSA-N
XLogP3.46
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(E)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6109426
(E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17050019
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 5041897
3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358486
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
(E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 55835014
(E)-3-(furan-2-yl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17050595
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050098
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide (CID 17050115) is (E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide?
The InChIKey is HLQMDROIOHMORQ-RUDMXATFSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c22-21(23,24)20(30)27-12-10-26(11-13-27)17-7-5-16(6-8-17)25-19(29)9-4-15-2-1-3-18(14-15)28(31)32/h1-9,14H,10-13H2,(H,25,29)/b9-4+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 448.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 17050115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).