tert-butyl 4-[2-(cyclohepten-1-yl)-5-ethyl-4-[2-[2-fluoro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

C32H41F4N7O4 — CID 176898986

About tert-butyl 4-[2-(cyclohepten-1-yl)-5-ethyl-4-[2-[2-fluoro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(cyclohepten-1-yl)-5-ethyl-4-[2-[2-fluoro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 176898986) has the molecular formula C32H41F4N7O4 and a molecular weight of 663.72 g/mol. Its IUPAC name is tert-butyl 4-[2-(cyclohepten-1-yl)-5-ethyl-4-[2-[2-fluoro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(cyclohepten-1-yl)-5-ethyl-4-[2-[2-fluoro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
• PubChem CID: 176898986
• Molecular Formula: C32H41F4N7O4
• Molecular Weight: 663.72 g/mol
• Exact Mass: 663.32
• IUPAC Name: tert-butyl 4-[2-(cyclohepten-1-yl)-5-ethyl-4-[2-[2-fluoro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
• SMILES: CCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCCCCC3)nc2n1CC(O)Nc1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C32H41F4N7O4/c1-5-24-26(40-14-16-41(17-15-40)30(46)47-31(2,3)4)28(45)43-29(38-27(39-43)20-10-8-6-7-9-11-20)42(24)19-25(44)37-23-13-12-21(18-22(23)33)32(34,35)36/h10,12-13,18,25,37,44H,5-9,11,14-17,19H2,1-4H3
• InChIKey: HKPAMZAQMABHKO-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 117.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.72
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(cyclohepten-1-yl)-5-ethyl-4-[2-[2-fluoro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(cyclohepten-1-yl)-5-ethyl-4-[2-[2-fluoro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (CID 176898986) is tert-butyl 4-[2-(cyclohepten-1-yl)-5-ethyl-4-[2-[2-fluoro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(cyclohepten-1-yl)-5-ethyl-4-[2-[2-fluoro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(cyclohepten-1-yl)-5-ethyl-4-[2-[2-fluoro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is CCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCCCCC3)nc2n1CC(O)Nc1ccc(C(F)(F)F)cc1F.

What is the InChIKey of tert-butyl 4-[2-(cyclohepten-1-yl)-5-ethyl-4-[2-[2-fluoro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

The InChIKey is HKPAMZAQMABHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F4N7O4/c1-5-24-26(40-14-16-41(17-15-40)30(46)47-31(2,3)4)28(45)43-29(38-27(39-43)20-10-8-6-7-9-11-20)42(24)19-25(44)37-23-13-12-21(18-22(23)33)32(34,35)36/h10,12-13,18,25,37,44H,5-9,11,14-17,19H2,1-4H3.

What are the key properties of tert-butyl 4-[2-(cyclohepten-1-yl)-5-ethyl-4-[2-[2-fluoro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-(cyclohepten-1-yl)-5-ethyl-4-[2-[2-fluoro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 663.72 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(cyclohepten-1-yl)-5-ethyl-4-[2-[2-fluoro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176898986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).