7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane

C36H56F5N4O2P — CID 171493395

IUPAC7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane
SMILESCC(=O)C1(C)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCC.CC[C@@H](C)CCCCCC1=C/CC/C=C(C(F)(F)P)/C=N\1
InChIInChI=1S/C17H28F2NP.C15H18F3N3O2.C4H10/c1-3-14(2)9-5-4-6-11-16-12-8-7-10-15(13-20-16)17(18,19)21;1-8(22)14(2)5-6-21(7-14)10-4-3-9-11(15(16,17)18)13(23)20-19-12(9)10;1-3-4-2/h10,12-14H,3-9,11,21H2,1-2H3;10H,3-7H2,1-2H3,(H,20,23);3-4H2,1-2H3/b15-10+,16-12-,20-13-;;/t14-;;/m1../s1
InChIKeyUMWPEJWUWMZOBQ-UMELUMKOSA-N
MW702.83 g/mol
LogP10.01
Rot. Bonds11

About 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane

7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane (PubChem CID 171493395) has the molecular formula C36H56F5N4O2P and a molecular weight of 702.83 g/mol. Its IUPAC name is 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane.

Molecular Properties

Compound Name7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane
PubChem CID171493395
Molecular FormulaC36H56F5N4O2P
Molecular Weight702.83 g/mol
Exact Mass702.41
IUPAC Name7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane
SMILESCC(=O)C1(C)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCC.CC[C@@H](C)CCCCCC1=C/CC/C=C(C(F)(F)P)/C=N\1
InChIInChI=1S/C17H28F2NP.C15H18F3N3O2.C4H10/c1-3-14(2)9-5-4-6-11-16-12-8-7-10-15(13-20-16)17(18,19)21;1-8(22)14(2)5-6-21(7-14)10-4-3-9-11(15(16,17)18)13(23)20-19-12(9)10;1-3-4-2/h10,12-14H,3-9,11,21H2,1-2H3;10H,3-7H2,1-2H3,(H,20,23);3-4H2,1-2H3/b15-10+,16-12-,20-13-;;/t14-;;/m1../s1
InChIKeyUMWPEJWUWMZOBQ-UMELUMKOSA-N
XLogP10.01
TPSA78.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.83
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane with MolForge

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Related Compounds

(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
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
(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

Frequently Asked Questions

What is the IUPAC name of 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane?
The IUPAC name of 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane (CID 171493395) is 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane.
What is the SMILES notation for 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane?
The canonical SMILES for 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane is CC(=O)C1(C)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCC.CC[C@@H](C)CCCCCC1=C/CC/C=C(C(F)(F)P)/C=N\1.
What is the InChIKey of 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane?
The InChIKey is UMWPEJWUWMZOBQ-UMELUMKOSA-N. The full InChI is InChI=1S/C17H28F2NP.C15H18F3N3O2.C4H10/c1-3-14(2)9-5-4-6-11-16-12-8-7-10-15(13-20-16)17(18,19)21;1-8(22)14(2)5-6-21(7-14)10-4-3-9-11(15(16,17)18)13(23)20-19-12(9)10;1-3-4-2/h10,12-14H,3-9,11,21H2,1-2H3;10H,3-7H2,1-2H3,(H,20,23);3-4H2,1-2H3/b15-10+,16-12-,20-13-;;/t14-;;/m1../s1.
What are the key properties of 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane?
7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane has a molecular weight of 702.83 g/mol, XLogP of 10.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane is sourced from PubChem (CID 171493395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).