3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C25H33F6N5O3 — CID 171493208

IUPAC3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC/C=C(\C=N/C(=C(C)CC)N1CCN(C(=O)CCOC(CC)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F
InChIInChI=1S/C25H33F6N5O3/c1-5-16(4)22(32-15-17(6-2)24(26,27)28)36-11-9-35(10-12-36)21(37)8-13-39-20(7-3)19-14-18(25(29,30)31)23(38)34-33-19/h6,14-15,20H,5,7-13H2,1-4H3,(H,34,38)/b17-6+,22-16?,32-15-
InChIKeyOGRMFPNAEXXZGJ-WTKNLGASSA-N
MW565.56 g/mol
LogP5.01
Rot. Bonds10

About 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171493208) has the molecular formula C25H33F6N5O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171493208
Molecular FormulaC25H33F6N5O3
Molecular Weight565.56 g/mol
Exact Mass565.25
IUPAC Name3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC/C=C(\C=N/C(=C(C)CC)N1CCN(C(=O)CCOC(CC)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F
InChIInChI=1S/C25H33F6N5O3/c1-5-16(4)22(32-15-17(6-2)24(26,27)28)36-11-9-35(10-12-36)21(37)8-13-39-20(7-3)19-14-18(25(29,30)31)23(38)34-33-19/h6,14-15,20H,5,7-13H2,1-4H3,(H,34,38)/b17-6+,22-16?,32-15-
InChIKeyOGRMFPNAEXXZGJ-WTKNLGASSA-N
XLogP5.01
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Related Compounds

3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493584
3-[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]oxymethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493047
3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493287
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
3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167442908
4-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one
CID 169220202
3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]methoxy]butanoic acid
CID 171493717
3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171648207
5-methyl-4-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-1H-pyridazin-6-one
CID 158529969
3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171648376
4-[1-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]ethyl]-6-prop-1-ynyl-2H-phthalazin-1-one
CID 169219759
5-chloro-4-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]sulfanyl-1H-pyridazin-6-one
CID 146219496

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171493208) is 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is C/C=C(\C=N/C(=C(C)CC)N1CCN(C(=O)CCOC(CC)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F.
What is the InChIKey of 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is OGRMFPNAEXXZGJ-WTKNLGASSA-N. The full InChI is InChI=1S/C25H33F6N5O3/c1-5-16(4)22(32-15-17(6-2)24(26,27)28)36-11-9-35(10-12-36)21(37)8-13-39-20(7-3)19-14-18(25(29,30)31)23(38)34-33-19/h6,14-15,20H,5,7-13H2,1-4H3,(H,34,38)/b17-6+,22-16?,32-15-.
What are the key properties of 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 565.56 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171493208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).