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

C20H30F3N3O2 — CID 171493711

IUPACN-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide
SMILESCCCCCC(CCC)CCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C20H30F3N3O2/c1-3-5-6-8-13(7-4-2)9-12-16(27)24-15-11-10-14-17(20(21,22)23)19(28)26-25-18(14)15/h13,15H,3-12H2,1-2H3,(H,24,27)(H,26,28)
InChIKeySHOBJQPEBPWFMX-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.67
Rot. Bonds10

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

N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide (PubChem CID 171493711) has the molecular formula C20H30F3N3O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide.

Molecular Properties

Compound NameN-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide
PubChem CID171493711
Molecular FormulaC20H30F3N3O2
Molecular Weight401.47 g/mol
Exact Mass401.23
IUPAC NameN-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide
SMILESCCCCCC(CCC)CCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C20H30F3N3O2/c1-3-5-6-8-13(7-4-2)9-12-16(27)24-15-11-10-14-17(20(21,22)23)19(28)26-25-18(14)15/h13,15H,3-12H2,1-2H3,(H,24,27)(H,26,28)
InChIKeySHOBJQPEBPWFMX-UHFFFAOYSA-N
XLogP4.67
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-piperidin-4-ylpropanamide
CID 171493119
butane;N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide
CID 171493205
3-cyclooctyl-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
CID 171493347
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493710
N-[(3,4-diethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 132299498
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]pentanamide
CID 171492669
3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
CID 171492787
2-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylacetamide
CID 171492890
N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide
CID 171492902
N-(2-ethylpentyl)-N-(2-methylpropyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide
CID 171492973
N-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide
CID 171492994

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide?
The IUPAC name of N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide (CID 171493711) is N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide.
What is the SMILES notation for N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide?
The canonical SMILES for N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide is CCCCCC(CCC)CCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide?
The InChIKey is SHOBJQPEBPWFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O2/c1-3-5-6-8-13(7-4-2)9-12-16(27)24-15-11-10-14-17(20(21,22)23)19(28)26-25-18(14)15/h13,15H,3-12H2,1-2H3,(H,24,27)(H,26,28).
What are the key properties of N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide?
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide has a molecular weight of 401.47 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide is sourced from PubChem (CID 171493711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).