5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one

C24H30F6N4O3 — CID 171492656

IUPAC5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESC/C=C(\C=N/C(=C/CC)N1CCN(C(=O)COCC(C)c2c[nH]c(=O)c(C(F)(F)F)c2)CC1)C(F)(F)F
InChIInChI=1S/C24H30F6N4O3/c1-4-6-20(31-13-18(5-2)23(25,26)27)33-7-9-34(10-8-33)21(35)15-37-14-16(3)17-11-19(24(28,29)30)22(36)32-12-17/h5-6,11-13,16H,4,7-10,14-15H2,1-3H3,(H,32,36)/b18-5+,20-6-,31-13-
InChIKeyTUUIVQDUTGFSFS-XLXOTHNOSA-N
MW536.52 g/mol
LogP4.49
Rot. Bonds9

About 5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one

5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 171492656) has the molecular formula C24H30F6N4O3 and a molecular weight of 536.52 g/mol. Its IUPAC name is 5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID171492656
Molecular FormulaC24H30F6N4O3
Molecular Weight536.52 g/mol
Exact Mass536.22
IUPAC Name5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESC/C=C(\C=N/C(=C/CC)N1CCN(C(=O)COCC(C)c2c[nH]c(=O)c(C(F)(F)F)c2)CC1)C(F)(F)F
InChIInChI=1S/C24H30F6N4O3/c1-4-6-20(31-13-18(5-2)23(25,26)27)33-7-9-34(10-8-33)21(35)15-37-14-16(3)17-11-19(24(28,29)30)22(36)32-12-17/h5-6,11-13,16H,4,7-10,14-15H2,1-3H3,(H,32,36)/b18-5+,20-6-,31-13-
InChIKeyTUUIVQDUTGFSFS-XLXOTHNOSA-N
XLogP4.49
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one (CID 171492656) is 5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one is C/C=C(\C=N/C(=C/CC)N1CCN(C(=O)COCC(C)c2c[nH]c(=O)c(C(F)(F)F)c2)CC1)C(F)(F)F.
What is the InChIKey of 5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is TUUIVQDUTGFSFS-XLXOTHNOSA-N. The full InChI is InChI=1S/C24H30F6N4O3/c1-4-6-20(31-13-18(5-2)23(25,26)27)33-7-9-34(10-8-33)21(35)15-37-14-16(3)17-11-19(24(28,29)30)22(36)32-12-17/h5-6,11-13,16H,4,7-10,14-15H2,1-3H3,(H,32,36)/b18-5+,20-6-,31-13-.
What are the key properties of 5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one?
5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 536.52 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]propan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 171492656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).