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

C23H37F3N4O2 — CID 171492994

IUPACN-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide
SMILESCCCC(CC)CN(CC(C)CC)C(=O)CCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C23H37F3N4O2/c1-5-8-16(7-3)14-30(13-15(4)6-2)19(31)11-12-27-18-10-9-17-20(23(24,25)26)22(32)29-28-21(17)18/h15-16,18,27H,5-14H2,1-4H3,(H,29,32)
InChIKeyFESCJJYFQDJEQE-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.46
Rot. Bonds12

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

N-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide (PubChem CID 171492994) has the molecular formula C23H37F3N4O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide.

Molecular Properties

Compound NameN-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide
PubChem CID171492994
Molecular FormulaC23H37F3N4O2
Molecular Weight458.57 g/mol
Exact Mass458.29
IUPAC NameN-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide
SMILESCCCC(CC)CN(CC(C)CC)C(=O)CCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C23H37F3N4O2/c1-5-8-16(7-3)14-30(13-15(4)6-2)19(31)11-12-27-18-10-9-17-20(23(24,25)26)22(32)29-28-21(17)18/h15-16,18,27H,5-14H2,1-4H3,(H,29,32)
InChIKeyFESCJJYFQDJEQE-UHFFFAOYSA-N
XLogP4.46
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
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
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
CID 171493050
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-piperidin-4-ylpropanamide
CID 171493119
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
3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493145
7-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]amino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
CID 171493190
N-butyl-3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;cyclopropanecarbaldehyde;ethane
CID 171493191
butane;N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide
CID 171493205

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide?
The IUPAC name of N-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide (CID 171492994) is N-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide.
What is the SMILES notation for N-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide?
The canonical SMILES for N-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide is CCCC(CC)CN(CC(C)CC)C(=O)CCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of N-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide?
The InChIKey is FESCJJYFQDJEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3N4O2/c1-5-8-16(7-3)14-30(13-15(4)6-2)19(31)11-12-27-18-10-9-17-20(23(24,25)26)22(32)29-28-21(17)18/h15-16,18,27H,5-14H2,1-4H3,(H,29,32).
What are the key properties of N-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide?
N-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide has a molecular weight of 458.57 g/mol, XLogP of 4.46, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylpentyl)-N-(2-methylbutyl)-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanamide is sourced from PubChem (CID 171492994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).