(E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid

C19H21F3N2O5 — CID 67083971

IUPAC(E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)/C=C/c2ccc(/C=C/C(=O)O)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N2O3.C2HF3O2/c1-18-10-12-19(13-11-18)16(20)8-6-14-2-4-15(5-3-14)7-9-17(21)22;3-2(4,5)1(6)7/h2-9H,10-13H2,1H3,(H,21,22);(H,6,7)/b8-6+,9-7+;
InChIKeyIEEBHMQRSCYOIG-SLGVWIAZSA-N
MW414.38 g/mol
LogP2.20
Rot. Bonds4

About (E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid

(E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67083971) has the molecular formula C19H21F3N2O5 and a molecular weight of 414.38 g/mol. Its IUPAC name is (E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID67083971
Molecular FormulaC19H21F3N2O5
Molecular Weight414.38 g/mol
Exact Mass414.14
IUPAC Name(E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)/C=C/c2ccc(/C=C/C(=O)O)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N2O3.C2HF3O2/c1-18-10-12-19(13-11-18)16(20)8-6-14-2-4-15(5-3-14)7-9-17(21)22;3-2(4,5)1(6)7/h2-9H,10-13H2,1H3,(H,21,22);(H,6,7)/b8-6+,9-7+;
InChIKeyIEEBHMQRSCYOIG-SLGVWIAZSA-N
XLogP2.20
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-tert-butylphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164887
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
(E)-3-phenyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108567613
methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 76857450
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 130454938
N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 78839205
(E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 44818666
(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122336477
3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 73452795

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid (CID 67083971) is (E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)/C=C/c2ccc(/C=C/C(=O)O)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IEEBHMQRSCYOIG-SLGVWIAZSA-N. The full InChI is InChI=1S/C17H20N2O3.C2HF3O2/c1-18-10-12-19(13-11-18)16(20)8-6-14-2-4-15(5-3-14)7-9-17(21)22;3-2(4,5)1(6)7/h2-9H,10-13H2,1H3,(H,21,22);(H,6,7)/b8-6+,9-7+;.
What are the key properties of (E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
(E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 414.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67083971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).