4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile

C44H43FN4O4 — CID 53361270

IUPAC4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
SMILESCC(C)c1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4ccc(Oc5ccc(OCc6ccc(C#N)cc6)cn5)c(F)c4)CC3)cc2)cc1
InChIInChI=1S/C44H43FN4O4/c1-32(2)38-13-15-39(16-14-38)51-26-21-33-3-7-36(8-4-33)30-48-22-24-49(25-23-48)44(50)20-12-34-11-18-42(41(45)27-34)53-43-19-17-40(29-47-43)52-31-37-9-5-35(28-46)6-10-37/h3-20,27,29,32H,21-26,30-31H2,1-2H3/b20-12+
InChIKeyHOSMYEUJZULGFU-UDWIEESQSA-N
MW710.85 g/mol
LogP8.57
Rot. Bonds14

About 4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile

4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile (PubChem CID 53361270) has the molecular formula C44H43FN4O4 and a molecular weight of 710.85 g/mol. Its IUPAC name is 4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
PubChem CID53361270
Molecular FormulaC44H43FN4O4
Molecular Weight710.85 g/mol
Exact Mass710.33
IUPAC Name4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
SMILESCC(C)c1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4ccc(Oc5ccc(OCc6ccc(C#N)cc6)cn5)c(F)c4)CC3)cc2)cc1
InChIInChI=1S/C44H43FN4O4/c1-32(2)38-13-15-39(16-14-38)51-26-21-33-3-7-36(8-4-33)30-48-22-24-49(25-23-48)44(50)20-12-34-11-18-42(41(45)27-34)53-43-19-17-40(29-47-43)52-31-37-9-5-35(28-46)6-10-37/h3-20,27,29,32H,21-26,30-31H2,1-2H3/b20-12+
InChIKeyHOSMYEUJZULGFU-UDWIEESQSA-N
XLogP8.57
TPSA87.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.85
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile (CID 53361270) is 4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile is CC(C)c1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4ccc(Oc5ccc(OCc6ccc(C#N)cc6)cn5)c(F)c4)CC3)cc2)cc1.
What is the InChIKey of 4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is HOSMYEUJZULGFU-UDWIEESQSA-N. The full InChI is InChI=1S/C44H43FN4O4/c1-32(2)38-13-15-39(16-14-38)51-26-21-33-3-7-36(8-4-33)30-48-22-24-49(25-23-48)44(50)20-12-34-11-18-42(41(45)27-34)53-43-19-17-40(29-47-43)52-31-37-9-5-35(28-46)6-10-37/h3-20,27,29,32H,21-26,30-31H2,1-2H3/b20-12+.
What are the key properties of 4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 710.85 g/mol, XLogP of 8.57, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-fluoro-4-[(E)-3-oxo-3-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 53361270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).