methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate

C38H47F4N3O2 — CID 145355757

IUPACmethyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
SMILESC/C=C\C(=C/C(=C/CC)/C(=C\C)N(CCc1ccc(F)cc1)/C(=C\C)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)C(=O)OC
InChIInChI=1S/C38H47F4N3O2/c1-6-10-31(26-32(11-7-2)37(46)47-5)36(9-4)45(21-20-29-14-18-34(39)19-15-29)35(8-3)28-44-24-22-43(23-25-44)27-30-12-16-33(17-13-30)38(40,41)42/h7-19,26H,6,20-25,27-28H2,1-5H3/b11-7-,31-10-,32-26+,35-8-,36-9+
InChIKeyNURHJFXAFHJXOS-MWJCULIDSA-N
MW653.81 g/mol
LogP8.33
Rot. Bonds14

About methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate

methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate (PubChem CID 145355757) has the molecular formula C38H47F4N3O2 and a molecular weight of 653.81 g/mol. Its IUPAC name is methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
PubChem CID145355757
Molecular FormulaC38H47F4N3O2
Molecular Weight653.81 g/mol
Exact Mass653.36
IUPAC Namemethyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
SMILESC/C=C\C(=C/C(=C/CC)/C(=C\C)N(CCc1ccc(F)cc1)/C(=C\C)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)C(=O)OC
InChIInChI=1S/C38H47F4N3O2/c1-6-10-31(26-32(11-7-2)37(46)47-5)36(9-4)45(21-20-29-14-18-34(39)19-15-29)35(8-3)28-44-24-22-43(23-25-44)27-30-12-16-33(17-13-30)38(40,41)42/h7-19,26H,6,20-25,27-28H2,1-5H3/b11-7-,31-10-,32-26+,35-8-,36-9+
InChIKeyNURHJFXAFHJXOS-MWJCULIDSA-N
XLogP8.33
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.81
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate (CID 145355757) is methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate is C/C=C\C(=C/C(=C/CC)/C(=C\C)N(CCc1ccc(F)cc1)/C(=C\C)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)C(=O)OC.
What is the InChIKey of methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate?
The InChIKey is NURHJFXAFHJXOS-MWJCULIDSA-N. The full InChI is InChI=1S/C38H47F4N3O2/c1-6-10-31(26-32(11-7-2)37(46)47-5)36(9-4)45(21-20-29-14-18-34(39)19-15-29)35(8-3)28-44-24-22-43(23-25-44)27-30-12-16-33(17-13-30)38(40,41)42/h7-19,26H,6,20-25,27-28H2,1-5H3/b11-7-,31-10-,32-26+,35-8-,36-9+.
What are the key properties of methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate?
methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate has a molecular weight of 653.81 g/mol, XLogP of 8.33, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate is sourced from PubChem (CID 145355757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).