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

C19H21F3N2O5 — CID 67083973

IUPAC3-[4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)C=Cc2ccc(C=CC(=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)
InChIKeyIEEBHMQRSCYOIG-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.20
Rot. Bonds4

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

3-[4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67083973) has the molecular formula C19H21F3N2O5 and a molecular weight of 414.38 g/mol. Its IUPAC name is 3-[4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID67083973
Molecular FormulaC19H21F3N2O5
Molecular Weight414.38 g/mol
Exact Mass414.14
IUPAC Name3-[4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)C=Cc2ccc(C=CC(=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)
InChIKeyIEEBHMQRSCYOIG-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid (CID 67083973) is 3-[4-[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 3-[4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)C=Cc2ccc(C=CC(=O)O)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IEEBHMQRSCYOIG-UHFFFAOYSA-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).
What are the key properties of 3-[4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
3-[4-[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 3-[4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67083973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).