ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal

C40H58FN3O4 — CID 145227259

About ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal

ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal (PubChem CID 145227259) has the molecular formula C40H58FN3O4 and a molecular weight of 663.92 g/mol. Its IUPAC name is ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal.

Molecular Properties

• Compound Name: ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal
• PubChem CID: 145227259
• Molecular Formula: C40H58FN3O4
• Molecular Weight: 663.92 g/mol
• Exact Mass: 663.44
• IUPAC Name: ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal
• SMILES: CC(C)(C)O.CCC=O.CCOC(=O)Cc1c(C)nc(C)c(-c2ccc(CN(C)Cc3ccc(F)cc3)cc2)c1N1CCC(C)(C)CC1
• InChI: InChI=1S/C33H42FN3O2.C4H10O.C3H6O/c1-7-39-30(38)20-29-23(2)35-24(3)31(32(29)37-18-16-33(4,5)17-19-37)27-12-8-25(9-13-27)21-36(6)22-26-10-14-28(34)15-11-26;1-4(2,3)5;1-2-3-4/h8-15H,7,16-22H2,1-6H3;5H,1-3H3;3H,2H2,1H3
• InChIKey: ZPCDAIQTZGNWRG-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.92
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal?

The IUPAC name of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal (CID 145227259) is ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal.

What is the SMILES notation for ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal?

The canonical SMILES for ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal is CC(C)(C)O.CCC=O.CCOC(=O)Cc1c(C)nc(C)c(-c2ccc(CN(C)Cc3ccc(F)cc3)cc2)c1N1CCC(C)(C)CC1.

What is the InChIKey of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal?

The InChIKey is ZPCDAIQTZGNWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O2.C4H10O.C3H6O/c1-7-39-30(38)20-29-23(2)35-24(3)31(32(29)37-18-16-33(4,5)17-19-37)27-12-8-25(9-13-27)21-36(6)22-26-10-14-28(34)15-11-26;1-4(2,3)5;1-2-3-4/h8-15H,7,16-22H2,1-6H3;5H,1-3H3;3H,2H2,1H3.

What are the key properties of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal?

ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal has a molecular weight of 663.92 g/mol, XLogP of 8.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal is sourced from PubChem (CID 145227259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).