2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one

C21H24F4N4O2 — CID 169205405

IUPAC2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(C(=N/C=C\C)/C(=C/CC)Oc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C21H24F4N4O2/c1-4-6-17(31-16-7-8-18(27-14-16)21(23,24)25)19(26-9-5-2)28-10-12-29(13-11-28)20(30)15(3)22/h5-9,14H,3-4,10-13H2,1-2H3/b9-5-,17-6-,26-19+
InChIKeyXMSXRDDHLPFLDO-WEJCIITFSA-N
MW440.44 g/mol
LogP4.33
Rot. Bonds6

About 2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 169205405) has the molecular formula C21H24F4N4O2 and a molecular weight of 440.44 g/mol. Its IUPAC name is 2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID169205405
Molecular FormulaC21H24F4N4O2
Molecular Weight440.44 g/mol
Exact Mass440.18
IUPAC Name2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(C(=N/C=C\C)/C(=C/CC)Oc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C21H24F4N4O2/c1-4-6-17(31-16-7-8-18(27-14-16)21(23,24)25)19(26-9-5-2)28-10-12-29(13-11-28)20(30)15(3)22/h5-9,14H,3-4,10-13H2,1-2H3/b9-5-,17-6-,26-19+
InChIKeyXMSXRDDHLPFLDO-WEJCIITFSA-N
XLogP4.33
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one (CID 169205405) is 2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(C(=N/C=C\C)/C(=C/CC)Oc2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of 2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XMSXRDDHLPFLDO-WEJCIITFSA-N. The full InChI is InChI=1S/C21H24F4N4O2/c1-4-6-17(31-16-7-8-18(27-14-16)21(23,24)25)19(26-9-5-2)28-10-12-29(13-11-28)20(30)15(3)22/h5-9,14H,3-4,10-13H2,1-2H3/b9-5-,17-6-,26-19+.
What are the key properties of 2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 440.44 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169205405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).