prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate

C24H22F3N5O4 — CID 58431663

About prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate

prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58431663) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 58431663
• Molecular Formula: C24H22F3N5O4
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.16
• IUPAC Name: prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: C=CCOC(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C24H22F3N5O4/c1-2-14-35-23(34)32-12-10-31(11-13-32)18-9-8-17(15-28-18)29-21(33)19-20(24(25,26)27)36-22(30-19)16-6-4-3-5-7-16/h2-9,15H,1,10-14H2,(H,29,33)
• InChIKey: GQCQHARDTNMZLN-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 58431663) is prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate is C=CCOC(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1.

What is the InChIKey of prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is GQCQHARDTNMZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4/c1-2-14-35-23(34)32-12-10-31(11-13-32)18-9-8-17(15-28-18)29-21(33)19-20(24(25,26)27)36-22(30-19)16-6-4-3-5-7-16/h2-9,15H,1,10-14H2,(H,29,33).

What are the key properties of prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?

prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 501.47 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58431663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).