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

C28H36F6N4O3 — CID 171492661

IUPAC7-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
SMILESCC(=O)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCN(CCCC1=C/CC/C=C(C(F)(F)F)/C=N\1)C(=O)C(C)C
InChIInChI=1S/C18H27F3N2O.C10H9F3N2O2/c1-4-11-23(17(24)14(2)3)12-7-10-16-9-6-5-8-15(13-22-16)18(19,20)21;1-4(16)5-2-3-6-7(10(11,12)13)9(17)15-14-8(5)6/h8-9,13-14H,4-7,10-12H2,1-3H3;5H,2-3H2,1H3,(H,15,17)/b15-8+,16-9-,22-13-;
InChIKeyDJLGQTJICGYZQX-VRZZVXQBSA-N
MW590.61 g/mol
LogP6.31
Rot. Bonds8

About 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

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 (PubChem CID 171492661) has the molecular formula C28H36F6N4O3 and a molecular weight of 590.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID171492661
Molecular FormulaC28H36F6N4O3
Molecular Weight590.61 g/mol
Exact Mass590.27
IUPAC Name7-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
SMILESCC(=O)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCN(CCCC1=C/CC/C=C(C(F)(F)F)/C=N\1)C(=O)C(C)C
InChIInChI=1S/C18H27F3N2O.C10H9F3N2O2/c1-4-11-23(17(24)14(2)3)12-7-10-16-9-6-5-8-15(13-22-16)18(19,20)21;1-4(16)5-2-3-6-7(10(11,12)13)9(17)15-14-8(5)6/h8-9,13-14H,4-7,10-12H2,1-3H3;5H,2-3H2,1H3,(H,15,17)/b15-8+,16-9-,22-13-;
InChIKeyDJLGQTJICGYZQX-VRZZVXQBSA-N
XLogP6.31
TPSA95.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493147
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
7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine
CID 171493186
3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propyl-N-[5-[(2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]pentyl]propanamide
CID 171493244
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
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-2-(1,1-difluoroethyl)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine;ethane;5-methyltridecane-2,4-dione
CID 171493362

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCN(CCCC1=C/CC/C=C(C(F)(F)F)/C=N\1)C(=O)C(C)C.
What is the InChIKey of 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?
The InChIKey is DJLGQTJICGYZQX-VRZZVXQBSA-N. The full InChI is InChI=1S/C18H27F3N2O.C10H9F3N2O2/c1-4-11-23(17(24)14(2)3)12-7-10-16-9-6-5-8-15(13-22-16)18(19,20)21;1-4(16)5-2-3-6-7(10(11,12)13)9(17)15-14-8(5)6/h8-9,13-14H,4-7,10-12H2,1-3H3;5H,2-3H2,1H3,(H,15,17)/b15-8+,16-9-,22-13-;.
What are the key properties of 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?
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 has a molecular weight of 590.61 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171492661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).