N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone

C25H37F3N4O4 — CID 171493135

IUPACN-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone
SMILESCC(=O)C1CC1.CCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCO1
InChIInChI=1S/C20H29F3N4O3.C5H8O/c1-3-5-9-26(8-4-2)19(29)15-12-27(10-11-30-15)14-7-6-13-16(20(21,22)23)18(28)25-24-17(13)14;1-4(6)5-2-3-5/h14-15H,3-12H2,1-2H3,(H,25,28);5H,2-3H2,1H3
InChIKeyXFVWLUYJPBUQOJ-UHFFFAOYSA-N
MW514.59 g/mol
LogP3.50
Rot. Bonds8

About N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone

N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone (PubChem CID 171493135) has the molecular formula C25H37F3N4O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone.

Molecular Properties

Compound NameN-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone
PubChem CID171493135
Molecular FormulaC25H37F3N4O4
Molecular Weight514.59 g/mol
Exact Mass514.28
IUPAC NameN-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone
SMILESCC(=O)C1CC1.CCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCO1
InChIInChI=1S/C20H29F3N4O3.C5H8O/c1-3-5-9-26(8-4-2)19(29)15-12-27(10-11-30-15)14-7-6-13-16(20(21,22)23)18(28)25-24-17(13)14;1-4(6)5-2-3-5/h14-15H,3-12H2,1-2H3,(H,25,28);5H,2-3H2,1H3
InChIKeyXFVWLUYJPBUQOJ-UHFFFAOYSA-N
XLogP3.50
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-cyclopropyl-6-oxohexyl)-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide
CID 171492712
7-[2-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]morpholin-4-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492817
4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide
CID 171492848
N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide
CID 171493136

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone?
The IUPAC name of N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone (CID 171493135) is N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone.
What is the SMILES notation for N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone?
The canonical SMILES for N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone is CC(=O)C1CC1.CCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCO1.
What is the InChIKey of N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone?
The InChIKey is XFVWLUYJPBUQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O3.C5H8O/c1-3-5-9-26(8-4-2)19(29)15-12-27(10-11-30-15)14-7-6-13-16(20(21,22)23)18(28)25-24-17(13)14;1-4(6)5-2-3-5/h14-15H,3-12H2,1-2H3,(H,25,28);5H,2-3H2,1H3.
What are the key properties of N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone?
N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone has a molecular weight of 514.59 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide;1-cyclopropylethanone is sourced from PubChem (CID 171493135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).