5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]ethynyl]-1,2-oxazole-3-carboxamide

C28H28F3N5O5 — CID 137069417

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]ethynyl]-1,2-oxazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]ethynyl]-1,2-oxazole-3-carboxamide (PubChem CID 137069417) has the molecular formula C28H28F3N5O5 and a molecular weight of 571.56 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]ethynyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]ethynyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 137069417
• Molecular Formula: C28H28F3N5O5
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.20
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]ethynyl]-1,2-oxazole-3-carboxamide
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CN1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1
• InChI: InChI=1S/C28H28F3N5O5/c1-4-32-26(39)24-18(25(41-34-24)20-13-19(16(2)3)21(37)14-22(20)38)7-8-35-9-11-36(12-10-35)27(40)17-5-6-23(33-15-17)28(29,30)31/h5-6,13-16,37-38H,4,9-12H2,1-3H3,(H,32,39)
• InChIKey: BZCOFCDRVIYRGF-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]ethynyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]ethynyl]-1,2-oxazole-3-carboxamide (CID 137069417) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]ethynyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]ethynyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]ethynyl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CN1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1.

What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]ethynyl]-1,2-oxazole-3-carboxamide?

The InChIKey is BZCOFCDRVIYRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O5/c1-4-32-26(39)24-18(25(41-34-24)20-13-19(16(2)3)21(37)14-22(20)38)7-8-35-9-11-36(12-10-35)27(40)17-5-6-23(33-15-17)28(29,30)31/h5-6,13-16,37-38H,4,9-12H2,1-3H3,(H,32,39).

What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]ethynyl]-1,2-oxazole-3-carboxamide?

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]ethynyl]-1,2-oxazole-3-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]ethynyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 137069417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).