methyl (2E,4Z)-4-[1-[2-(4-methylphenyl)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

C39H50F3N3O2 — CID 130361701

IUPACmethyl (2E,4Z)-4-[1-[2-(4-methylphenyl)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
SMILESCC=C(C(=C\CC)/C=C(\C=C/C)C(=O)OC)N(CCc1ccc(C)cc1)/C(=C\C)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C39H50F3N3O2/c1-7-11-33(27-34(12-8-2)38(46)47-6)37(10-4)45(22-21-31-15-13-30(5)14-16-31)36(9-3)29-44-25-23-43(24-26-44)28-32-17-19-35(20-18-32)39(40,41)42/h8-20,27H,7,21-26,28-29H2,1-6H3/b12-8-,33-11-,34-27+,36-9-,37-10?
InChIKeyNWHKJIJSWLFSGP-QWBJWGSESA-N
MW649.84 g/mol
LogP8.50
Rot. Bonds14

About methyl (2E,4Z)-4-[1-[2-(4-methylphenyl)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-[1-[2-(4-methylphenyl)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 130361701) has the molecular formula C39H50F3N3O2 and a molecular weight of 649.84 g/mol. Its IUPAC name is methyl (2E,4Z)-4-[1-[2-(4-methylphenyl)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-[1-[2-(4-methylphenyl)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 CID130361701
Molecular FormulaC39H50F3N3O2
Molecular Weight649.84 g/mol
Exact Mass649.39
IUPAC Namemethyl (2E,4Z)-4-[1-[2-(4-methylphenyl)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
SMILESCC=C(C(=C\CC)/C=C(\C=C/C)C(=O)OC)N(CCc1ccc(C)cc1)/C(=C\C)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C39H50F3N3O2/c1-7-11-33(27-34(12-8-2)38(46)47-6)37(10-4)45(22-21-31-15-13-30(5)14-16-31)36(9-3)29-44-25-23-43(24-26-44)28-32-17-19-35(20-18-32)39(40,41)42/h8-20,27H,7,21-26,28-29H2,1-6H3/b12-8-,33-11-,34-27+,36-9-,37-10?
InChIKeyNWHKJIJSWLFSGP-QWBJWGSESA-N
XLogP8.50
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 58.50
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-[1-[2-(4-methylphenyl)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-[1-[2-(4-methylphenyl)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-[1-[2-(4-methylphenyl)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 130361701) is methyl (2E,4Z)-4-[1-[2-(4-methylphenyl)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-[1-[2-(4-methylphenyl)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-[1-[2-(4-methylphenyl)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 CC=C(C(=C\CC)/C=C(\C=C/C)C(=O)OC)N(CCc1ccc(C)cc1)/C(=C\C)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl (2E,4Z)-4-[1-[2-(4-methylphenyl)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 NWHKJIJSWLFSGP-QWBJWGSESA-N. The full InChI is InChI=1S/C39H50F3N3O2/c1-7-11-33(27-34(12-8-2)38(46)47-6)37(10-4)45(22-21-31-15-13-30(5)14-16-31)36(9-3)29-44-25-23-43(24-26-44)28-32-17-19-35(20-18-32)39(40,41)42/h8-20,27H,7,21-26,28-29H2,1-6H3/b12-8-,33-11-,34-27+,36-9-,37-10?.
What are the key properties of methyl (2E,4Z)-4-[1-[2-(4-methylphenyl)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-[1-[2-(4-methylphenyl)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 649.84 g/mol, XLogP of 8.50, 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-[1-[2-(4-methylphenyl)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 130361701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).