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

C32H49F6N5O2 — CID 171492894

IUPAC3-[[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
SMILESC/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCCCCN(CCC)C(=O)CCN(C(C)C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C22H35F3N4O2.C10H14F3N/c1-5-7-8-13-28(12-6-2)18(30)11-14-29(15(3)4)17-10-9-16-19(22(23,24)25)21(31)27-26-20(16)17;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h15,17H,5-14H2,1-4H3,(H,27,31);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+
InChIKeyJGQRQKIXVVJWET-PQIYICDJSA-N
MW649.77 g/mol
LogP8.18
Rot. Bonds14

About 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

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 (PubChem CID 171492894) has the molecular formula C32H49F6N5O2 and a molecular weight of 649.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID171492894
Molecular FormulaC32H49F6N5O2
Molecular Weight649.77 g/mol
Exact Mass649.38
IUPAC Name3-[[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
SMILESC/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCCCCN(CCC)C(=O)CCN(C(C)C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C22H35F3N4O2.C10H14F3N/c1-5-7-8-13-28(12-6-2)18(30)11-14-29(15(3)4)17-10-9-16-19(22(23,24)25)21(31)27-26-20(16)17;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h15,17H,5-14H2,1-4H3,(H,27,31);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+
InChIKeyJGQRQKIXVVJWET-PQIYICDJSA-N
XLogP8.18
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.77
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
(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;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492768
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
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
N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide
CID 171492893
7-[4-fluoro-5-[1-[propyl-[(Z)-6-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]oct-6-enyl]amino]ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;uranium
CID 171492953
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-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
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
N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493147
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCCCCN(CCC)C(=O)CCN(C(C)C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is JGQRQKIXVVJWET-PQIYICDJSA-N. The full InChI is InChI=1S/C22H35F3N4O2.C10H14F3N/c1-5-7-8-13-28(12-6-2)18(30)11-14-29(15(3)4)17-10-9-16-19(22(23,24)25)21(31)27-26-20(16)17;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h15,17H,5-14H2,1-4H3,(H,27,31);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+.
What are the key properties of 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?
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 has a molecular weight of 649.77 g/mol, XLogP of 8.18, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171492894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).