cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate

C33H42F6N4O5 — CID 88863939

About cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate

cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 88863939) has the molecular formula C33H42F6N4O5 and a molecular weight of 688.71 g/mol. Its IUPAC name is cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
• PubChem CID: 88863939
• Molecular Formula: C33H42F6N4O5
• Molecular Weight: 688.71 g/mol
• Exact Mass: 688.31
• IUPAC Name: cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
• SMILES: CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCOC(C)=O)cn2)C[C@H](CC)N1C(=O)OC1CCCCC1
• InChI: InChI=1S/C33H42F6N4O5/c1-4-25-16-27(17-26(5-2)43(25)31(45)48-28-9-7-6-8-10-28)42(30-40-18-29(19-41-30)47-12-11-46-21(3)44)20-22-13-23(32(34,35)36)15-24(14-22)33(37,38)39/h13-15,18-19,25-28H,4-12,16-17,20H2,1-3H3/t25-,26+,27?
• InChIKey: LAKXUABKGLNVAQ-ZVBBVAIHSA-N
• XLogP: 7.95
• TPSA: 94.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.71
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate?

The IUPAC name of cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 88863939) is cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate.

What is the SMILES notation for cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate?

The canonical SMILES for cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCOC(C)=O)cn2)C[C@H](CC)N1C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate?

The InChIKey is LAKXUABKGLNVAQ-ZVBBVAIHSA-N. The full InChI is InChI=1S/C33H42F6N4O5/c1-4-25-16-27(17-26(5-2)43(25)31(45)48-28-9-7-6-8-10-28)42(30-40-18-29(19-41-30)47-12-11-46-21(3)44)20-22-13-23(32(34,35)36)15-24(14-22)33(37,38)39/h13-15,18-19,25-28H,4-12,16-17,20H2,1-3H3/t25-,26+,27?.

What are the key properties of cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate?

cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 688.71 g/mol, XLogP of 7.95, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 88863939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).