7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane

C36H58F5N5O2 — CID 171493728

IUPAC7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane
SMILESCC.CC.CC(F)(F)C1=C/CC/C=C(N2CCN(C=O)CC2)/N=C\1.CCCCCCCCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C18H27F3N2O.C14H19F2N3O.2C2H6/c1-3-4-5-6-7-8-9-12(2)13-10-11-14-15(18(19,20)21)17(24)23-22-16(13)14;1-14(15,16)12-4-2-3-5-13(17-10-12)19-8-6-18(11-20)7-9-19;2*1-2/h12-13H,3-11H2,1-2H3,(H,23,24);4-5,10-11H,2-3,6-9H2,1H3;2*1-2H3/b;12-4+,13-5+,17-10-;;
InChIKeyCOVYUXWFYSFPMK-XDLZNHRJSA-N
MW687.88 g/mol
LogP9.31
Rot. Bonds11

About 7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane

7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane (PubChem CID 171493728) has the molecular formula C36H58F5N5O2 and a molecular weight of 687.88 g/mol. Its IUPAC name is 7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane.

Molecular Properties

Compound Name7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane
PubChem CID171493728
Molecular FormulaC36H58F5N5O2
Molecular Weight687.88 g/mol
Exact Mass687.45
IUPAC Name7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane
SMILESCC.CC.CC(F)(F)C1=C/CC/C=C(N2CCN(C=O)CC2)/N=C\1.CCCCCCCCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C18H27F3N2O.C14H19F2N3O.2C2H6/c1-3-4-5-6-7-8-9-12(2)13-10-11-14-15(18(19,20)21)17(24)23-22-16(13)14;1-14(15,16)12-4-2-3-5-13(17-10-12)19-8-6-18(11-20)7-9-19;2*1-2/h12-13H,3-11H2,1-2H3,(H,23,24);4-5,10-11H,2-3,6-9H2,1H3;2*1-2H3/b;12-4+,13-5+,17-10-;;
InChIKeyCOVYUXWFYSFPMK-XDLZNHRJSA-N
XLogP9.31
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.88
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one;propane
CID 171492875
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
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-[4-[3-ethyl-6-(trifluoromethyl)-4H-azepin-2-yl]piperazin-1-yl]-3-methylhexan-1-one;propane
CID 171493081
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
butane;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;hexane;N-pentyl-N-propylformamide
CID 171493756
4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one
CID 171492876

Frequently Asked Questions

What is the IUPAC name of 7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane?
The IUPAC name of 7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane (CID 171493728) is 7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane.
What is the SMILES notation for 7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane?
The canonical SMILES for 7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane is CC.CC.CC(F)(F)C1=C/CC/C=C(N2CCN(C=O)CC2)/N=C\1.CCCCCCCCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane?
The InChIKey is COVYUXWFYSFPMK-XDLZNHRJSA-N. The full InChI is InChI=1S/C18H27F3N2O.C14H19F2N3O.2C2H6/c1-3-4-5-6-7-8-9-12(2)13-10-11-14-15(18(19,20)21)17(24)23-22-16(13)14;1-14(15,16)12-4-2-3-5-13(17-10-12)19-8-6-18(11-20)7-9-19;2*1-2/h12-13H,3-11H2,1-2H3,(H,23,24);4-5,10-11H,2-3,6-9H2,1H3;2*1-2H3/b;12-4+,13-5+,17-10-;;.
What are the key properties of 7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane?
7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane has a molecular weight of 687.88 g/mol, XLogP of 9.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane is sourced from PubChem (CID 171493728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).