lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

C31H36F3LiN4O4 — CID 174711740

About lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 174711740) has the molecular formula C31H36F3LiN4O4 and a molecular weight of 592.59 g/mol. Its IUPAC name is lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
• PubChem CID: 174711740
• Molecular Formula: C31H36F3LiN4O4
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.28
• IUPAC Name: lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
• SMILES: CC(=O)O.CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4[c-]cccc4)n3)cc2)CC1.[Li+]
• InChI: InChI=1S/C29H32F3N4O2.C2H4O2.Li/c1-28(2,3)38-27(37)36-17-15-22(16-18-36)21-10-12-23(13-11-21)34-26-33-19-24(29(30,31)32)25(35-26)14-9-20-7-5-4-6-8-20;1-2(3)4;/h4-7,10-13,19,22H,9,14-18H2,1-3H3,(H,33,34,35);1H3,(H,3,4);/q-1;;+1
• InChIKey: ZMHOEKIVEXSZFW-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The IUPAC name of lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 174711740) is lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The canonical SMILES for lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is CC(=O)O.CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4[c-]cccc4)n3)cc2)CC1.[Li+].

What is the InChIKey of lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The InChIKey is ZMHOEKIVEXSZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N4O2.C2H4O2.Li/c1-28(2,3)38-27(37)36-17-15-22(16-18-36)21-10-12-23(13-11-21)34-26-33-19-24(29(30,31)32)25(35-26)14-9-20-7-5-4-6-8-20;1-2(3)4;/h4-7,10-13,19,22H,9,14-18H2,1-3H3,(H,33,34,35);1H3,(H,3,4);/q-1;;+1.

What are the key properties of lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 592.59 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 174711740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).