4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide

C21H31F3N4O3 — CID 171492848

IUPAC4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide
SMILESCCCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCO1
InChIInChI=1S/C21H31F3N4O3/c1-3-5-6-10-27(9-4-2)20(30)16-13-28(11-12-31-16)15-8-7-14-17(21(22,23)24)19(29)26-25-18(14)15/h15-16H,3-13H2,1-2H3,(H,26,29)
InChIKeyAKWGIMKURVWILU-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.91
Rot. Bonds8

About 4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide

4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide (PubChem CID 171492848) has the molecular formula C21H31F3N4O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide.

Molecular Properties

Compound Name4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide
PubChem CID171492848
Molecular FormulaC21H31F3N4O3
Molecular Weight444.50 g/mol
Exact Mass444.23
IUPAC Name4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide
SMILESCCCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCO1
InChIInChI=1S/C21H31F3N4O3/c1-3-5-6-10-27(9-4-2)20(30)16-13-28(11-12-31-16)15-8-7-14-17(21(22,23)24)19(29)26-25-18(14)15/h15-16H,3-13H2,1-2H3,(H,26,29)
InChIKeyAKWGIMKURVWILU-UHFFFAOYSA-N
XLogP2.91
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-cyclopropyl-6-oxohexyl)-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide
CID 171492712
7-[2-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492817
4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492847
7-Morpholin-6-id-4-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;rubidium(1+)
CID 171493076
7-Morpholin-4-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493077
N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone
CID 171493135
ethane;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493386
(2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide
CID 171493718
4-(Trifluoromethyl)-7-(2,2,6-trimethylmorpholin-4-yl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493063
N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide
CID 171493136
2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide
CID 171493761

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide?
The IUPAC name of 4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide (CID 171492848) is 4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide.
What is the SMILES notation for 4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide?
The canonical SMILES for 4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide is CCCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCO1.
What is the InChIKey of 4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide?
The InChIKey is AKWGIMKURVWILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O3/c1-3-5-6-10-27(9-4-2)20(30)16-13-28(11-12-31-16)15-8-7-14-17(21(22,23)24)19(29)26-25-18(14)15/h15-16H,3-13H2,1-2H3,(H,26,29).
What are the key properties of 4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide?
4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide is sourced from PubChem (CID 171492848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).