2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

C29H40F6N4O3 — CID 171493760

IUPAC2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
SMILESC/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CN(C(=O)COC1CCCCCCC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C19H26F3N3O3.C10H14F3N/c1-25(15(26)11-28-12-7-5-3-2-4-6-8-12)14-10-9-13-16(19(20,21)22)18(27)24-23-17(13)14;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h12,14H,2-11H2,1H3,(H,24,27);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+
InChIKeyFSSSHCNINIPFHO-PQIYICDJSA-N
MW606.65 g/mol
LogP7.24
Rot. Bonds7

About 2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (PubChem CID 171493760) has the molecular formula C29H40F6N4O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is 2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.

Molecular Properties

Compound Name2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
PubChem CID171493760
Molecular FormulaC29H40F6N4O3
Molecular Weight606.65 g/mol
Exact Mass606.30
IUPAC Name2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
SMILESC/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CN(C(=O)COC1CCCCCCC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C19H26F3N3O3.C10H14F3N/c1-25(15(26)11-28-12-7-5-3-2-4-6-8-12)14-10-9-13-16(19(20,21)22)18(27)24-23-17(13)14;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h12,14H,2-11H2,1H3,(H,24,27);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+
InChIKeyFSSSHCNINIPFHO-PQIYICDJSA-N
XLogP7.24
TPSA87.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine with MolForge

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Related Compounds

4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492847
2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492918
2-cyclooctyloxy-N-[4-(1,1-difluoroethyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-2-(1,1-difluoroethyl)-N-prop-1-en-2-ylbut-2-en-1-imine
CID 171493373
ethane;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493386
(2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide
CID 171493718
2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide
CID 171493761

Frequently Asked Questions

What is the IUPAC name of 2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The IUPAC name of 2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (CID 171493760) is 2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.
What is the SMILES notation for 2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The canonical SMILES for 2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is C/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CN(C(=O)COC1CCCCCCC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The InChIKey is FSSSHCNINIPFHO-PQIYICDJSA-N. The full InChI is InChI=1S/C19H26F3N3O3.C10H14F3N/c1-25(15(26)11-28-12-7-5-3-2-4-6-8-12)14-10-9-13-16(19(20,21)22)18(27)24-23-17(13)14;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h12,14H,2-11H2,1H3,(H,24,27);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+.
What are the key properties of 2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine has a molecular weight of 606.65 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is sourced from PubChem (CID 171493760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).