3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide

C18H27F3N4O2 — CID 171493041

IUPAC3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
SMILESCCCCN(CCC)CCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C18H27F3N4O2/c1-3-5-10-25(9-4-2)11-8-14(26)22-13-7-6-12-15(18(19,20)21)17(27)24-23-16(12)13/h13H,3-11H2,1-2H3,(H,22,26)(H,24,27)
InChIKeyDBNAKPYQIICWEL-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.79
Rot. Bonds9

About 3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide

3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide (PubChem CID 171493041) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide.

Molecular Properties

Compound Name3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
PubChem CID171493041
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Name3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
SMILESCCCCN(CCC)CCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C18H27F3N4O2/c1-3-5-10-25(9-4-2)11-8-14(26)22-13-7-6-12-15(18(19,20)21)17(27)24-23-16(12)13/h13H,3-11H2,1-2H3,(H,22,26)(H,24,27)
InChIKeyDBNAKPYQIICWEL-UHFFFAOYSA-N
XLogP2.79
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-piperidin-4-ylpropanamide
CID 171492779
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
7-[[3-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492854
3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide
CID 171492873
N-butyl-3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;1-cyclopropylethanone
CID 171492877
1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
CID 171492974
N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;1-cyclopropylethanone
CID 171492977
7-(Methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493031
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
CID 171493050
(2R)-2-amino-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
CID 171493060
7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine
CID 171493120

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide?
The IUPAC name of 3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide (CID 171493041) is 3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide.
What is the SMILES notation for 3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide?
The canonical SMILES for 3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide is CCCCN(CCC)CCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide?
The InChIKey is DBNAKPYQIICWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c1-3-5-10-25(9-4-2)11-8-14(26)22-13-7-6-12-15(18(19,20)21)17(27)24-23-16(12)13/h13H,3-11H2,1-2H3,(H,22,26)(H,24,27).
What are the key properties of 3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide?
3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide has a molecular weight of 388.43 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide is sourced from PubChem (CID 171493041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).