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

C20H28F3N3O2 — CID 171493347

IUPAC3-cyclooctyl-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
SMILESCN(C(=O)CCC1CCCCCCC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C20H28F3N3O2/c1-26(16(27)12-9-13-7-5-3-2-4-6-8-13)15-11-10-14-17(20(21,22)23)19(28)25-24-18(14)15/h13,15H,2-12H2,1H3,(H,25,28)
InChIKeyLBHOIEXQCKDXTH-UHFFFAOYSA-N
MW399.46 g/mol
LogP4.38
Rot. Bonds4

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

3-cyclooctyl-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide (PubChem CID 171493347) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-cyclooctyl-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide.

Molecular Properties

Compound Name3-cyclooctyl-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
PubChem CID171493347
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name3-cyclooctyl-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
SMILESCN(C(=O)CCC1CCCCCCC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C20H28F3N3O2/c1-26(16(27)12-9-13-7-5-3-2-4-6-8-13)15-11-10-14-17(20(21,22)23)19(28)25-24-18(14)15/h13,15H,2-12H2,1H3,(H,25,28)
InChIKeyLBHOIEXQCKDXTH-UHFFFAOYSA-N
XLogP4.38
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-piperidin-4-ylpropanamide
CID 171492779
N-[6-[3-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]azetidin-3-yl]-6-oxohexyl]-N-propylcyclopropanecarboxamide
CID 171493215
N-(6-cyclopropyl-6-oxohexyl)-3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]-methylamino]-N-propylpropanamide
CID 171493297
2-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylacetamide
CID 171492890
2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide
CID 171493185
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide
CID 171493711
1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide
CID 171493775

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide?
The IUPAC name of 3-cyclooctyl-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide (CID 171493347) is 3-cyclooctyl-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide.
What is the SMILES notation for 3-cyclooctyl-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide?
The canonical SMILES for 3-cyclooctyl-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide is CN(C(=O)CCC1CCCCCCC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 3-cyclooctyl-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide?
The InChIKey is LBHOIEXQCKDXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-26(16(27)12-9-13-7-5-3-2-4-6-8-13)15-11-10-14-17(20(21,22)23)19(28)25-24-18(14)15/h13,15H,2-12H2,1H3,(H,25,28).
What are the key properties of 3-cyclooctyl-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide?
3-cyclooctyl-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide has a molecular weight of 399.46 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide is sourced from PubChem (CID 171493347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).