ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C37H50FN3O3 — CID 140878895

About ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 140878895) has the molecular formula C37H50FN3O3 and a molecular weight of 603.82 g/mol. Its IUPAC name is ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 140878895
• Molecular Formula: C37H50FN3O3
• Molecular Weight: 603.82 g/mol
• Exact Mass: 603.38
• IUPAC Name: ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(C)c(-c2ccc(CNCc3ccc(F)c(C)c3)cc2)c1N1CCC(C)(C)CC1
• InChI: InChI=1S/C37H50FN3O3/c1-10-43-35(42)34(44-36(5,6)7)32-26(4)40-25(3)31(33(32)41-19-17-37(8,9)18-20-41)29-14-11-27(12-15-29)22-39-23-28-13-16-30(38)24(2)21-28/h11-16,21,34,39H,10,17-20,22-23H2,1-9H3/t34-/m0/s1
• InChIKey: CEDCGAXMVFWENY-UMSFTDKQSA-N
• XLogP: 8.15
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.82
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 140878895) is ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(C)c(-c2ccc(CNCc3ccc(F)c(C)c3)cc2)c1N1CCC(C)(C)CC1.

What is the InChIKey of ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is CEDCGAXMVFWENY-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H50FN3O3/c1-10-43-35(42)34(44-36(5,6)7)32-26(4)40-25(3)31(33(32)41-19-17-37(8,9)18-20-41)29-14-11-27(12-15-29)22-39-23-28-13-16-30(38)24(2)21-28/h11-16,21,34,39H,10,17-20,22-23H2,1-9H3/t34-/m0/s1.

What are the key properties of ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 603.82 g/mol, XLogP of 8.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 140878895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).