ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate

C37H47FN4O3 — CID 145227281

About ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate

ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate (PubChem CID 145227281) has the molecular formula C37H47FN4O3 and a molecular weight of 614.81 g/mol. Its IUPAC name is ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate
• PubChem CID: 145227281
• Molecular Formula: C37H47FN4O3
• Molecular Weight: 614.81 g/mol
• Exact Mass: 614.36
• IUPAC Name: ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate
• SMILES: CCOC(=O)Cc1c(C)nc(C)c(-c2ccc(CN(Cc3ccc(F)cc3)C(=O)N3CCCC3)cc2)c1N1CCC(C)(C)CC1
• InChI: InChI=1S/C37H47FN4O3/c1-6-45-33(43)23-32-26(2)39-27(3)34(35(32)40-21-17-37(4,5)18-22-40)30-13-9-28(10-14-30)24-42(36(44)41-19-7-8-20-41)25-29-11-15-31(38)16-12-29/h9-16H,6-8,17-25H2,1-5H3
• InChIKey: DVGFRWHMJORUPJ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.81
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate (CID 145227281) is ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate.

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

The canonical SMILES for ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate is CCOC(=O)Cc1c(C)nc(C)c(-c2ccc(CN(Cc3ccc(F)cc3)C(=O)N3CCCC3)cc2)c1N1CCC(C)(C)CC1.

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

The InChIKey is DVGFRWHMJORUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN4O3/c1-6-45-33(43)23-32-26(2)39-27(3)34(35(32)40-21-17-37(4,5)18-22-40)30-13-9-28(10-14-30)24-42(36(44)41-19-7-8-20-41)25-29-11-15-31(38)16-12-29/h9-16H,6-8,17-25H2,1-5H3.

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

ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate has a molecular weight of 614.81 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate is sourced from PubChem (CID 145227281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).