ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C41H56FN3O4 — CID 134610942

About ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 134610942) has the molecular formula C41H56FN3O4 and a molecular weight of 673.91 g/mol. Its IUPAC name is ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 134610942
• Molecular Formula: C41H56FN3O4
• Molecular Weight: 673.91 g/mol
• Exact Mass: 673.43
• IUPAC Name: ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)nc(C)c(-c2ccc(CN(Cc3ccc(F)cc3)CC3CCCO3)cc2)c1N1CCC(C)(C)CC1
• InChI: InChI=1S/C41H56FN3O4/c1-9-47-39(46)38(49-40(4,5)6)36-29(3)43-28(2)35(37(36)45-22-20-41(7,8)21-23-45)32-16-12-30(13-17-32)25-44(27-34-11-10-24-48-34)26-31-14-18-33(42)19-15-31/h12-19,34,38H,9-11,20-27H2,1-8H3
• InChIKey: DXXSIDYZVWWXFH-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.91
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 134610942) is ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)nc(C)c(-c2ccc(CN(Cc3ccc(F)cc3)CC3CCCO3)cc2)c1N1CCC(C)(C)CC1.

What is the InChIKey of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is DXXSIDYZVWWXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56FN3O4/c1-9-47-39(46)38(49-40(4,5)6)36-29(3)43-28(2)35(37(36)45-22-20-41(7,8)21-23-45)32-16-12-30(13-17-32)25-44(27-34-11-10-24-48-34)26-31-14-18-33(42)19-15-31/h12-19,34,38H,9-11,20-27H2,1-8H3.

What are the key properties of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 673.91 g/mol, XLogP of 8.73, 12 rotatable bonds, 0 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-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 134610942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).