7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide

C31H44F6N4O3 — CID 171493492

IUPAC7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide
SMILESC/C=C(CCCCCN(CCC)C(=O)CC)\N=C\C(=C/C)C(F)(F)F.CCC(=O)C1(C)CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C19H31F3N2O.C12H13F3N2O2/c1-5-13-24(18(25)8-4)14-11-9-10-12-17(7-3)23-15-16(6-2)19(20,21)22;1-3-7(18)11(2)5-4-6-8(12(13,14)15)10(19)17-16-9(6)11/h6-7,15H,5,8-14H2,1-4H3;3-5H2,1-2H3,(H,17,19)/b16-6+,17-7-,23-15+;
InChIKeyPNXHXHNQFKXUBB-WJBHZLEESA-N
MW634.71 g/mol
LogP7.65
Rot. Bonds13

About 7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide

7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide (PubChem CID 171493492) has the molecular formula C31H44F6N4O3 and a molecular weight of 634.71 g/mol. Its IUPAC name is 7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide.

Molecular Properties

Compound Name7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide
PubChem CID171493492
Molecular FormulaC31H44F6N4O3
Molecular Weight634.71 g/mol
Exact Mass634.33
IUPAC Name7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide
SMILESC/C=C(CCCCCN(CCC)C(=O)CC)\N=C\C(=C/C)C(F)(F)F.CCC(=O)C1(C)CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C19H31F3N2O.C12H13F3N2O2/c1-5-13-24(18(25)8-4)14-11-9-10-12-17(7-3)23-15-16(6-2)19(20,21)22;1-3-7(18)11(2)5-4-6-8(12(13,14)15)10(19)17-16-9(6)11/h6-7,15H,5,8-14H2,1-4H3;3-5H2,1-2H3,(H,17,19)/b16-6+,17-7-,23-15+;
InChIKeyPNXHXHNQFKXUBB-WJBHZLEESA-N
XLogP7.65
TPSA95.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide with MolForge

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Related Compounds

7-acetyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-methyl-N-propyl-N-[3-[(2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]propyl]propanamide
CID 171492661
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;hexane;2-methyl-N-pentyl-N-propylbutanamide;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492717
(E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;ethane;2-methylprop-1-en-1-one;N-methyl-N-propylpentan-1-amine;7-methyl-7-propyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one
CID 171492753
ethane;2-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492889
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;hexane;2-methylbutane;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide
CID 171493028
butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine;7-(6-ethyl-3,6-dimethyl-7-oxooctan-2-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493088
2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493111
3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493145
2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;1,1,1-trifluoropropane
CID 171493184
2-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493259
(E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493292
N-butyl-N-propylpropanamide;ethane;7-methyl-7-propyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;(2Z,6E)-2-methyl-7-(trifluoromethyl)-4,5-dihydroazocine
CID 171493400

Frequently Asked Questions

What is the IUPAC name of 7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide?
The IUPAC name of 7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide (CID 171493492) is 7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide.
What is the SMILES notation for 7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide?
The canonical SMILES for 7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide is C/C=C(CCCCCN(CCC)C(=O)CC)\N=C\C(=C/C)C(F)(F)F.CCC(=O)C1(C)CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide?
The InChIKey is PNXHXHNQFKXUBB-WJBHZLEESA-N. The full InChI is InChI=1S/C19H31F3N2O.C12H13F3N2O2/c1-5-13-24(18(25)8-4)14-11-9-10-12-17(7-3)23-15-16(6-2)19(20,21)22;1-3-7(18)11(2)5-4-6-8(12(13,14)15)10(19)17-16-9(6)11/h6-7,15H,5,8-14H2,1-4H3;3-5H2,1-2H3,(H,17,19)/b16-6+,17-7-,23-15+;.
What are the key properties of 7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide?
7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide has a molecular weight of 634.71 g/mol, XLogP of 7.65, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-7-propanoyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one;N-propyl-N-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]propanamide is sourced from PubChem (CID 171493492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).