4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile

C44H40F4N4O4 — CID 53361494

IUPAC4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(F)(F)F)cc4)cc3F)CC2)cc(C)c1Oc1ccc(OCc2ccc(C#N)cc2)cn1
InChIInChI=1S/C44H40F4N4O4/c1-30-23-35(24-31(2)43(30)56-41-15-14-39(27-50-41)55-29-34-5-3-33(26-49)4-6-34)8-16-42(53)52-20-18-51(19-21-52)28-36-9-7-32(25-40(36)45)17-22-54-38-12-10-37(11-13-38)44(46,47)48/h3-16,23-25,27H,17-22,28-29H2,1-2H3/b16-8+
InChIKeyZYWOJGCDDZGUCW-LZYBPNLTSA-N
MW764.82 g/mol
LogP9.08
Rot. Bonds13

About 4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile

4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile (PubChem CID 53361494) has the molecular formula C44H40F4N4O4 and a molecular weight of 764.82 g/mol. Its IUPAC name is 4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile
PubChem CID53361494
Molecular FormulaC44H40F4N4O4
Molecular Weight764.82 g/mol
Exact Mass764.30
IUPAC Name4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(F)(F)F)cc4)cc3F)CC2)cc(C)c1Oc1ccc(OCc2ccc(C#N)cc2)cn1
InChIInChI=1S/C44H40F4N4O4/c1-30-23-35(24-31(2)43(30)56-41-15-14-39(27-50-41)55-29-34-5-3-33(26-49)4-6-34)8-16-42(53)52-20-18-51(19-21-52)28-36-9-7-32(25-40(36)45)17-22-54-38-12-10-37(11-13-38)44(46,47)48/h3-16,23-25,27H,17-22,28-29H2,1-2H3/b16-8+
InChIKeyZYWOJGCDDZGUCW-LZYBPNLTSA-N
XLogP9.08
TPSA87.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.82
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile (CID 53361494) is 4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(F)(F)F)cc4)cc3F)CC2)cc(C)c1Oc1ccc(OCc2ccc(C#N)cc2)cn1.
What is the InChIKey of 4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is ZYWOJGCDDZGUCW-LZYBPNLTSA-N. The full InChI is InChI=1S/C44H40F4N4O4/c1-30-23-35(24-31(2)43(30)56-41-15-14-39(27-50-41)55-29-34-5-3-33(26-49)4-6-34)8-16-42(53)52-20-18-51(19-21-52)28-36-9-7-32(25-40(36)45)17-22-54-38-12-10-37(11-13-38)44(46,47)48/h3-16,23-25,27H,17-22,28-29H2,1-2H3/b16-8+.
What are the key properties of 4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 764.82 g/mol, XLogP of 9.08, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[(E)-3-[4-[[2-fluoro-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 53361494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).