(2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid

C38H48F3N3O2 — CID 130361707

IUPAC(2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid
SMILESC=C(C(=C\CCC)/C=C(\C=C/C)C(=O)O)N(CCc1ccc(C)cc1)/C(=C\C)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C38H48F3N3O2/c1-6-9-11-33(26-34(10-7-2)37(45)46)30(5)44(21-20-31-14-12-29(4)13-15-31)36(8-3)28-43-24-22-42(23-25-43)27-32-16-18-35(19-17-32)38(39,40)41/h7-8,10-19,26H,5-6,9,20-25,27-28H2,1-4H3,(H,45,46)/b10-7-,33-11-,34-26+,36-8-
InChIKeyIIEQMEVJGHMZOA-CQZOIJLRSA-N
MW635.81 g/mol
LogP8.41
Rot. Bonds15

About (2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid

(2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid (PubChem CID 130361707) has the molecular formula C38H48F3N3O2 and a molecular weight of 635.81 g/mol. Its IUPAC name is (2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid
PubChem CID130361707
Molecular FormulaC38H48F3N3O2
Molecular Weight635.81 g/mol
Exact Mass635.37
IUPAC Name(2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid
SMILESC=C(C(=C\CCC)/C=C(\C=C/C)C(=O)O)N(CCc1ccc(C)cc1)/C(=C\C)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C38H48F3N3O2/c1-6-9-11-33(26-34(10-7-2)37(45)46)30(5)44(21-20-31-14-12-29(4)13-15-31)36(8-3)28-43-24-22-42(23-25-43)27-32-16-18-35(19-17-32)38(39,40)41/h7-8,10-19,26H,5-6,9,20-25,27-28H2,1-4H3,(H,45,46)/b10-7-,33-11-,34-26+,36-8-
InChIKeyIIEQMEVJGHMZOA-CQZOIJLRSA-N
XLogP8.41
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid (CID 130361707) is (2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid is C=C(C(=C\CCC)/C=C(\C=C/C)C(=O)O)N(CCc1ccc(C)cc1)/C(=C\C)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid?
The InChIKey is IIEQMEVJGHMZOA-CQZOIJLRSA-N. The full InChI is InChI=1S/C38H48F3N3O2/c1-6-9-11-33(26-34(10-7-2)37(45)46)30(5)44(21-20-31-14-12-29(4)13-15-31)36(8-3)28-43-24-22-42(23-25-43)27-32-16-18-35(19-17-32)38(39,40)41/h7-8,10-19,26H,5-6,9,20-25,27-28H2,1-4H3,(H,45,46)/b10-7-,33-11-,34-26+,36-8-.
What are the key properties of (2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid?
(2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid has a molecular weight of 635.81 g/mol, XLogP of 8.41, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid is sourced from PubChem (CID 130361707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).