N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine

C47H50F8N10O2 — CID 144749690

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine (PubChem CID 144749690) has the molecular formula C47H50F8N10O2 and a molecular weight of 938.97 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine.

Molecular Properties

• Compound Name: N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine
• PubChem CID: 144749690
• Molecular Formula: C47H50F8N10O2
• Molecular Weight: 938.97 g/mol
• Exact Mass: 938.40
• IUPAC Name: N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine
• SMILES: COc1nnc(N2CCC(N(C)Cc3ccc(F)cc3C(F)(F)F)CC2)c2ncccc12.Fc1ccc(CNC2CCN(c3nnc(N4CCOCC4)c4ccccc34)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H27F4N5O.C22H23F4N5O/c26-18-6-5-17(22(15-18)25(27,28)29)16-30-19-7-9-33(10-8-19)23-20-3-1-2-4-21(20)24(32-31-23)34-11-13-35-14-12-34;1-30(13-14-5-6-15(23)12-18(14)22(24,25)26)16-7-10-31(11-8-16)20-19-17(4-3-9-27-19)21(32-2)29-28-20/h1-6,15,19,30H,7-14,16H2;3-6,9,12,16H,7-8,10-11,13H2,1-2H3
• InChIKey: KYHXOTSCPWGGIE-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 107.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.97
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine?

The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine (CID 144749690) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine.

What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine?

The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine is COc1nnc(N2CCC(N(C)Cc3ccc(F)cc3C(F)(F)F)CC2)c2ncccc12.Fc1ccc(CNC2CCN(c3nnc(N4CCOCC4)c4ccccc34)CC2)c(C(F)(F)F)c1.

What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine?

The InChIKey is KYHXOTSCPWGGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O.C22H23F4N5O/c26-18-6-5-17(22(15-18)25(27,28)29)16-30-19-7-9-33(10-8-19)23-20-3-1-2-4-21(20)24(32-31-23)34-11-13-35-14-12-34;1-30(13-14-5-6-15(23)12-18(14)22(24,25)26)16-7-10-31(11-8-16)20-19-17(4-3-9-27-19)21(32-2)29-28-20/h1-6,15,19,30H,7-14,16H2;3-6,9,12,16H,7-8,10-11,13H2,1-2H3.

What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine?

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine has a molecular weight of 938.97 g/mol, XLogP of 8.68, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine is sourced from PubChem (CID 144749690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).