(2E,4Z)-4-[1-[2-(4-fluorophenyl)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

C37H45F4N3O2 — CID 145355645

IUPAC(2E,4Z)-4-[1-[2-(4-fluorophenyl)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(F)cc1)/C(=C\C)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C37H45F4N3O2/c1-5-8-10-31(25-32(9-6-2)36(45)46)28(4)44(20-19-29-13-17-34(38)18-14-29)35(7-3)27-43-23-21-42(22-24-43)26-30-11-15-33(16-12-30)37(39,40)41/h6-7,9-18,25H,4-5,8,19-24,26-27H2,1-3H3,(H,45,46)/b9-6-,31-10-,32-25+,35-7-
InChIKeyDULUNFPCPWGMAJ-YHOOXLNJSA-N
MW639.78 g/mol
LogP8.24
Rot. Bonds15

About (2E,4Z)-4-[1-[2-(4-fluorophenyl)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-fluorophenyl)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 145355645) has the molecular formula C37H45F4N3O2 and a molecular weight of 639.78 g/mol. Its IUPAC name is (2E,4Z)-4-[1-[2-(4-fluorophenyl)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-fluorophenyl)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 CID145355645
Molecular FormulaC37H45F4N3O2
Molecular Weight639.78 g/mol
Exact Mass639.34
IUPAC Name(2E,4Z)-4-[1-[2-(4-fluorophenyl)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(F)cc1)/C(=C\C)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C37H45F4N3O2/c1-5-8-10-31(25-32(9-6-2)36(45)46)28(4)44(20-19-29-13-17-34(38)18-14-29)35(7-3)27-43-23-21-42(22-24-43)26-30-11-15-33(16-12-30)37(39,40)41/h6-7,9-18,25H,4-5,8,19-24,26-27H2,1-3H3,(H,45,46)/b9-6-,31-10-,32-25+,35-7-
InChIKeyDULUNFPCPWGMAJ-YHOOXLNJSA-N
XLogP8.24
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.78
LogP ≤ 58.24
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-fluorophenyl)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-fluorophenyl)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 145355645) is (2E,4Z)-4-[1-[2-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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(F)cc1)/C(=C\C)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2E,4Z)-4-[1-[2-(4-fluorophenyl)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 DULUNFPCPWGMAJ-YHOOXLNJSA-N. The full InChI is InChI=1S/C37H45F4N3O2/c1-5-8-10-31(25-32(9-6-2)36(45)46)28(4)44(20-19-29-13-17-34(38)18-14-29)35(7-3)27-43-23-21-42(22-24-43)26-30-11-15-33(16-12-30)37(39,40)41/h6-7,9-18,25H,4-5,8,19-24,26-27H2,1-3H3,(H,45,46)/b9-6-,31-10-,32-25+,35-7-.
What are the key properties of (2E,4Z)-4-[1-[2-(4-fluorophenyl)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-fluorophenyl)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 639.78 g/mol, XLogP of 8.24, 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-fluorophenyl)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 145355645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).