7-[3-[1-[butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C22H31F5N4O — CID 171493490

About 7-[3-[1-[butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[3-[1-[butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493490) has the molecular formula C22H31F5N4O and a molecular weight of 462.51 g/mol. Its IUPAC name is 7-[3-[1-[butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[3-[1-[butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171493490
• Molecular Formula: C22H31F5N4O
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.24
• IUPAC Name: 7-[3-[1-[butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: C=C(C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCC1(F)F)N(CCC)CCCC
• InChI: InChI=1S/C22H31F5N4O/c1-4-6-11-30(10-5-2)14(3)16-13-31(12-9-21(16,23)24)17-8-7-15-18(22(25,26)27)20(32)29-28-19(15)17/h16-17H,3-13H2,1-2H3,(H,29,32)
• InChIKey: BZJVPHRLDNUYRO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[3-[1-[butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of 7-[3-[1-[butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493490) is 7-[3-[1-[butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

What is the SMILES notation for 7-[3-[1-[butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The canonical SMILES for 7-[3-[1-[butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C=C(C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCC1(F)F)N(CCC)CCCC.

What is the InChIKey of 7-[3-[1-[butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The InChIKey is BZJVPHRLDNUYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F5N4O/c1-4-6-11-30(10-5-2)14(3)16-13-31(12-9-21(16,23)24)17-8-7-15-18(22(25,26)27)20(32)29-28-19(15)17/h16-17H,3-13H2,1-2H3,(H,29,32).

What are the key properties of 7-[3-[1-[butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

7-[3-[1-[butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 462.51 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[1-[butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).