2-[[4-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol

C28H37FN6O4 — CID 68784207

About 2-[[4-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol

2-[[4-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 68784207) has the molecular formula C28H37FN6O4 and a molecular weight of 540.64 g/mol. Its IUPAC name is 2-[[4-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[4-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol
• PubChem CID: 68784207
• Molecular Formula: C28H37FN6O4
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.29
• IUPAC Name: 2-[[4-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol
• SMILES: CCOc1cc(CN2CCC(Nc3nc(NCCO)nc(OC)n3)CC2)cc(OCC)c1-c1ccc(F)cc1
• InChI: InChI=1S/C28H37FN6O4/c1-4-38-23-16-19(17-24(39-5-2)25(23)20-6-8-21(29)9-7-20)18-35-13-10-22(11-14-35)31-27-32-26(30-12-15-36)33-28(34-27)37-3/h6-9,16-17,22,36H,4-5,10-15,18H2,1-3H3,(H2,30,31,32,33,34)
• InChIKey: DNUNOOTVGNYLGP-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 113.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol?

The IUPAC name of 2-[[4-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol (CID 68784207) is 2-[[4-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol.

What is the SMILES notation for 2-[[4-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol?

The canonical SMILES for 2-[[4-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol is CCOc1cc(CN2CCC(Nc3nc(NCCO)nc(OC)n3)CC2)cc(OCC)c1-c1ccc(F)cc1.

What is the InChIKey of 2-[[4-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol?

The InChIKey is DNUNOOTVGNYLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O4/c1-4-38-23-16-19(17-24(39-5-2)25(23)20-6-8-21(29)9-7-20)18-35-13-10-22(11-14-35)31-27-32-26(30-12-15-36)33-28(34-27)37-3/h6-9,16-17,22,36H,4-5,10-15,18H2,1-3H3,(H2,30,31,32,33,34).

What are the key properties of 2-[[4-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol?

2-[[4-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 540.64 g/mol, XLogP of 3.96, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 68784207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).