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

C33H52F6N4O2 — CID 171493400

IUPACN-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
SMILESCC.CC1=C/CC/C=C(C(F)(F)F)/C=N\1.CCCC1(C)CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCN(CCC)C(=O)CC
InChIInChI=1S/C12H15F3N2O.C10H21NO.C9H10F3N.C2H6/c1-3-5-11(2)6-4-7-8(12(13,14)15)10(18)17-16-9(7)11;1-4-7-9-11(8-5-2)10(12)6-3;1-7-4-2-3-5-8(6-13-7)9(10,11)12;1-2/h3-6H2,1-2H3,(H,17,18);4-9H2,1-3H3;4-6H,2-3H2,1H3;1-2H3/b;;7-4-,8-5+,13-6-;
InChIKeyLSXUWXYNWDFDKU-FVLQAICBSA-N
MW650.79 g/mol
LogP9.50
Rot. Bonds8

About 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

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 (PubChem CID 171493400) has the molecular formula C33H52F6N4O2 and a molecular weight of 650.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID171493400
Molecular FormulaC33H52F6N4O2
Molecular Weight650.79 g/mol
Exact Mass650.40
IUPAC NameN-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
SMILESCC.CC1=C/CC/C=C(C(F)(F)F)/C=N\1.CCCC1(C)CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCN(CCC)C(=O)CC
InChIInChI=1S/C12H15F3N2O.C10H21NO.C9H10F3N.C2H6/c1-3-5-11(2)6-4-7-8(12(13,14)15)10(18)17-16-9(7)11;1-4-7-9-11(8-5-2)10(12)6-3;1-7-4-2-3-5-8(6-13-7)9(10,11)12;1-2/h3-6H2,1-2H3,(H,17,18);4-9H2,1-3H3;4-6H,2-3H2,1H3;1-2H3/b;;7-4-,8-5+,13-6-;
InChIKeyLSXUWXYNWDFDKU-FVLQAICBSA-N
XLogP9.50
TPSA78.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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
3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492894
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
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
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
2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493476

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC1=C/CC/C=C(C(F)(F)F)/C=N\1.CCCC1(C)CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCN(CCC)C(=O)CC.
What is the InChIKey of 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?
The InChIKey is LSXUWXYNWDFDKU-FVLQAICBSA-N. The full InChI is InChI=1S/C12H15F3N2O.C10H21NO.C9H10F3N.C2H6/c1-3-5-11(2)6-4-7-8(12(13,14)15)10(18)17-16-9(7)11;1-4-7-9-11(8-5-2)10(12)6-3;1-7-4-2-3-5-8(6-13-7)9(10,11)12;1-2/h3-6H2,1-2H3,(H,17,18);4-9H2,1-3H3;4-6H,2-3H2,1H3;1-2H3/b;;7-4-,8-5+,13-6-;.
What are the key properties of 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?
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 has a molecular weight of 650.79 g/mol, XLogP of 9.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171493400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).