3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide

C20H31F3N4O — CID 171493641

IUPAC3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
SMILESC=C1NN=C2C(=C1C(F)(F)F)CCC2NCCC(=O)N(CCC)CCCCC
InChIInChI=1S/C20H31F3N4O/c1-4-6-7-13-27(12-5-2)17(28)10-11-24-16-9-8-15-18(20(21,22)23)14(3)25-26-19(15)16/h16,24-25H,3-13H2,1-2H3
InChIKeyFVAUSJBRUPQEAT-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.89
Rot. Bonds10

About 3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide

3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide (PubChem CID 171493641) has the molecular formula C20H31F3N4O and a molecular weight of 400.49 g/mol. Its IUPAC name is 3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide.

Molecular Properties

Compound Name3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
PubChem CID171493641
Molecular FormulaC20H31F3N4O
Molecular Weight400.49 g/mol
Exact Mass400.24
IUPAC Name3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
SMILESC=C1NN=C2C(=C1C(F)(F)F)CCC2NCCC(=O)N(CCC)CCCCC
InChIInChI=1S/C20H31F3N4O/c1-4-6-7-13-27(12-5-2)17(28)10-11-24-16-9-8-15-18(20(21,22)23)14(3)25-26-19(15)16/h16,24-25H,3-13H2,1-2H3
InChIKeyFVAUSJBRUPQEAT-UHFFFAOYSA-N
XLogP3.89
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[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
N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide
CID 171492727
7-[Ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492769
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide
CID 171492819
3-[butyl(propyl)amino]-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
CID 171493041
N-hexan-2-yl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentan-3-ylpropanamide
CID 171493251
3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
CID 171493355
3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
CID 171493538
N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide
CID 171493617
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[pentyl(propyl)amino]propanamide
CID 171493705
1-[4-[[(1Z)-1-[(5E)-3-methyl-5-prop-2-enylidene-1H-pyrazol-4-ylidene]ethyl]amino]piperidin-1-yl]butan-1-one
CID 144055246

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?
The IUPAC name of 3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide (CID 171493641) is 3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide.
What is the SMILES notation for 3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?
The canonical SMILES for 3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide is C=C1NN=C2C(=C1C(F)(F)F)CCC2NCCC(=O)N(CCC)CCCCC.
What is the InChIKey of 3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?
The InChIKey is FVAUSJBRUPQEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O/c1-4-6-7-13-27(12-5-2)17(28)10-11-24-16-9-8-15-18(20(21,22)23)14(3)25-26-19(15)16/h16,24-25H,3-13H2,1-2H3.
What are the key properties of 3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?
3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide has a molecular weight of 400.49 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methylidene-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide is sourced from PubChem (CID 171493641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).