tert-butyl 4-[1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate

C39H55FN4O6 — CID 139347220

About tert-butyl 4-[1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 139347220) has the molecular formula C39H55FN4O6 and a molecular weight of 694.89 g/mol. Its IUPAC name is tert-butyl 4-[1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate
• PubChem CID: 139347220
• Molecular Formula: C39H55FN4O6
• Molecular Weight: 694.89 g/mol
• Exact Mass: 694.41
• IUPAC Name: tert-butyl 4-[1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate
• SMILES: CC(CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(-c3ccccc3F)cc2=O)C(C)(C)C1
• InChI: InChI=1S/C39H55FN4O6/c1-27(22-28-12-8-7-9-13-28)34(46)43-17-16-39(49,38(5,6)25-43)26-44-24-31(30(23-33(44)45)29-14-10-11-15-32(29)40)35(47)41-18-20-42(21-19-41)36(48)50-37(2,3)4/h10-11,14-15,23-24,27-28,49H,7-9,12-13,16-22,25-26H2,1-6H3/t27?,39-/m1/s1
• InChIKey: MWGCOEGOLHELBG-CUEIABBISA-N
• XLogP: 5.94
• TPSA: 112.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.89
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate (CID 139347220) is tert-butyl 4-[1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate is CC(CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(-c3ccccc3F)cc2=O)C(C)(C)C1.

What is the InChIKey of tert-butyl 4-[1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate?

The InChIKey is MWGCOEGOLHELBG-CUEIABBISA-N. The full InChI is InChI=1S/C39H55FN4O6/c1-27(22-28-12-8-7-9-13-28)34(46)43-17-16-39(49,38(5,6)25-43)26-44-24-31(30(23-33(44)45)29-14-10-11-15-32(29)40)35(47)41-18-20-42(21-19-41)36(48)50-37(2,3)4/h10-11,14-15,23-24,27-28,49H,7-9,12-13,16-22,25-26H2,1-6H3/t27?,39-/m1/s1.

What are the key properties of tert-butyl 4-[1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 694.89 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 139347220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).