ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide

C25H34F6N6O3 — CID 171493627

IUPACethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide
SMILESC/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CN(C)C(=O)Cc2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F.CC
InChIInChI=1S/C23H28F6N6O3.C2H6/c1-4-6-18(30-13-15(5-2)22(24,25)26)34-7-9-35(10-8-34)20(37)14-33(3)19(36)12-16-11-17(23(27,28)29)21(38)32-31-16;1-2/h5-6,11,13H,4,7-10,12,14H2,1-3H3,(H,32,38);1-2H3/b15-5+,18-6-,30-13-;
InChIKeyAJQWJAYGRWMZNR-GOTOGBNDSA-N
MW580.57 g/mol
LogP3.79
Rot. Bonds8

About ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide

ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide (PubChem CID 171493627) has the molecular formula C25H34F6N6O3 and a molecular weight of 580.57 g/mol. Its IUPAC name is ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide.

Molecular Properties

Compound Nameethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide
PubChem CID171493627
Molecular FormulaC25H34F6N6O3
Molecular Weight580.57 g/mol
Exact Mass580.26
IUPAC Nameethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide
SMILESC/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CN(C)C(=O)Cc2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F.CC
InChIInChI=1S/C23H28F6N6O3.C2H6/c1-4-6-18(30-13-15(5-2)22(24,25)26)34-7-9-35(10-8-34)20(37)14-33(3)19(36)12-16-11-17(23(27,28)29)21(38)32-31-16;1-2/h5-6,11,13H,4,7-10,12,14H2,1-3H3,(H,32,38);1-2H3/b15-5+,18-6-,30-13-;
InChIKeyAJQWJAYGRWMZNR-GOTOGBNDSA-N
XLogP3.79
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide with MolForge

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Related Compounds

3-[2-[methyl-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492923
4-ethyl-3-[[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493027
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
ethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493079
3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493080
3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493109
3-[[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493113
7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493285
N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide
CID 171493316
3-[1-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493352
6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide
CID 171493394
5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen
CID 171493513

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide?
The IUPAC name of ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide (CID 171493627) is ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide.
What is the SMILES notation for ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide?
The canonical SMILES for ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide is C/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CN(C)C(=O)Cc2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F.CC.
What is the InChIKey of ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide?
The InChIKey is AJQWJAYGRWMZNR-GOTOGBNDSA-N. The full InChI is InChI=1S/C23H28F6N6O3.C2H6/c1-4-6-18(30-13-15(5-2)22(24,25)26)34-7-9-35(10-8-34)20(37)14-33(3)19(36)12-16-11-17(23(27,28)29)21(38)32-31-16;1-2/h5-6,11,13H,4,7-10,12,14H2,1-3H3,(H,32,38);1-2H3/b15-5+,18-6-,30-13-;.
What are the key properties of ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide?
ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide has a molecular weight of 580.57 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide is sourced from PubChem (CID 171493627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).