lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C29H33F3LiN5O4 — CID 175282525

About lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 175282525) has the molecular formula C29H33F3LiN5O4 and a molecular weight of 579.55 g/mol. Its IUPAC name is lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 175282525
• Molecular Formula: C29H33F3LiN5O4
• Molecular Weight: 579.55 g/mol
• Exact Mass: 579.26
• IUPAC Name: lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: O=C(O)c1ccccc1.[CH2-]Cc1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F.[Li+]
• InChI: InChI=1S/C22H27F3N5O2.C7H6O2.Li/c1-5-18-17(22(23,24)25)14-26-19(28-18)27-15-6-8-16(9-7-15)29-10-12-30(13-11-29)20(31)32-21(2,3)4;8-7(9)6-4-2-1-3-5-6;/h6-9,14H,1,5,10-13H2,2-4H3,(H,26,27,28);1-5H,(H,8,9);/q-1;;+1
• InChIKey: GRWYNKRDWFCRMQ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.55
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 175282525) is lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

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

The canonical SMILES for lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is O=C(O)c1ccccc1.[CH2-]Cc1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F.[Li+].

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

The InChIKey is GRWYNKRDWFCRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N5O2.C7H6O2.Li/c1-5-18-17(22(23,24)25)14-26-19(28-18)27-15-6-8-16(9-7-15)29-10-12-30(13-11-29)20(31)32-21(2,3)4;8-7(9)6-4-2-1-3-5-6;/h6-9,14H,1,5,10-13H2,2-4H3,(H,26,27,28);1-5H,(H,8,9);/q-1;;+1.

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

lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 579.55 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 175282525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).