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

C29H41F6N5O3 — CID 171492818

IUPACN-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(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.CCCCCN(CCC)C(=O)CC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C19H27F3N4O3.C10H14F3N/c1-3-5-6-10-26(9-4-2)15(28)11-14(27)23-13-8-7-12-16(19(20,21)22)18(29)25-24-17(12)13;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h13H,3-11H2,1-2H3,(H,23,27)(H,25,29);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+
InChIKeyIDZINRRGIMIFTG-PQIYICDJSA-N
MW621.67 g/mol
LogP6.59
Rot. Bonds12

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

N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (PubChem CID 171492818) has the molecular formula C29H41F6N5O3 and a molecular weight of 621.67 g/mol. Its IUPAC name is N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.

Molecular Properties

Compound NameN-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
PubChem CID171492818
Molecular FormulaC29H41F6N5O3
Molecular Weight621.67 g/mol
Exact Mass621.31
IUPAC NameN-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(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.CCCCCN(CCC)C(=O)CC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C19H27F3N4O3.C10H14F3N/c1-3-5-6-10-26(9-4-2)15(28)11-14(27)23-13-8-7-12-16(19(20,21)22)18(29)25-24-17(12)13;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h13H,3-11H2,1-2H3,(H,23,27)(H,25,29);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+
InChIKeyIDZINRRGIMIFTG-PQIYICDJSA-N
XLogP6.59
TPSA107.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The IUPAC name of N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (CID 171492818) is N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.
What is the SMILES notation for N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The canonical SMILES for N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(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.CCCCCN(CCC)C(=O)CC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The InChIKey is IDZINRRGIMIFTG-PQIYICDJSA-N. The full InChI is InChI=1S/C19H27F3N4O3.C10H14F3N/c1-3-5-6-10-26(9-4-2)15(28)11-14(27)23-13-8-7-12-16(19(20,21)22)18(29)25-24-17(12)13;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h13H,3-11H2,1-2H3,(H,23,27)(H,25,29);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+.
What are the key properties of N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine has a molecular weight of 621.67 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is sourced from PubChem (CID 171492818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).