butane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

C36H58F6N4O3 — CID 171492946

IUPACbutane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(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.CCC(C)C(=O)C1(O)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCC.CCCCCC
InChIInChI=1S/C16H20F3N3O3.C10H14F3N.C6H14.C4H10/c1-3-8(2)13(23)15(25)6-22(7-15)10-5-4-9-11(16(17,18)19)14(24)21-20-12(9)10;1-4-6-8(3)14-7-9(5-2)10(11,12)13;1-3-5-6-4-2;1-3-4-2/h8,10,25H,3-7H2,1-2H3,(H,21,24);5-7H,4H2,1-3H3;3-6H2,1-2H3;3-4H2,1-2H3/b;8-6+,9-5+,14-7+;;
InChIKeyVCOMINSTCIKFAN-MDSZKISESA-N
MW708.87 g/mol
LogP9.71
Rot. Bonds11

About butane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

butane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (PubChem CID 171492946) has the molecular formula C36H58F6N4O3 and a molecular weight of 708.87 g/mol. Its IUPAC name is butane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.

Molecular Properties

Compound Namebutane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
PubChem CID171492946
Molecular FormulaC36H58F6N4O3
Molecular Weight708.87 g/mol
Exact Mass708.44
IUPAC Namebutane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(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.CCC(C)C(=O)C1(O)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCC.CCCCCC
InChIInChI=1S/C16H20F3N3O3.C10H14F3N.C6H14.C4H10/c1-3-8(2)13(23)15(25)6-22(7-15)10-5-4-9-11(16(17,18)19)14(24)21-20-12(9)10;1-4-6-8(3)14-7-9(5-2)10(11,12)13;1-3-5-6-4-2;1-3-4-2/h8,10,25H,3-7H2,1-2H3,(H,21,24);5-7H,4H2,1-3H3;3-6H2,1-2H3;3-4H2,1-2H3/b;8-6+,9-5+,14-7+;;
InChIKeyVCOMINSTCIKFAN-MDSZKISESA-N
XLogP9.71
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.87
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine with MolForge

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Related Compounds

3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493004
7-[3-Hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492947

Frequently Asked Questions

What is the IUPAC name of butane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The IUPAC name of butane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (CID 171492946) is butane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.
What is the SMILES notation for butane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The canonical SMILES for butane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(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.CCC(C)C(=O)C1(O)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCC.CCCCCC.
What is the InChIKey of butane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
The InChIKey is VCOMINSTCIKFAN-MDSZKISESA-N. The full InChI is InChI=1S/C16H20F3N3O3.C10H14F3N.C6H14.C4H10/c1-3-8(2)13(23)15(25)6-22(7-15)10-5-4-9-11(16(17,18)19)14(24)21-20-12(9)10;1-4-6-8(3)14-7-9(5-2)10(11,12)13;1-3-5-6-4-2;1-3-4-2/h8,10,25H,3-7H2,1-2H3,(H,21,24);5-7H,4H2,1-3H3;3-6H2,1-2H3;3-4H2,1-2H3/b;8-6+,9-5+,14-7+;;.
What are the key properties of butane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?
butane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine has a molecular weight of 708.87 g/mol, XLogP of 9.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is sourced from PubChem (CID 171492946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).