4-(5-amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one

C37H40ClF3N10O6 — CID 159464260

About 4-(5-amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one

4-(5-amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one (PubChem CID 159464260) has the molecular formula C37H40ClF3N10O6 and a molecular weight of 813.24 g/mol. Its IUPAC name is 4-(5-amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-(5-amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one
• PubChem CID: 159464260
• Molecular Formula: C37H40ClF3N10O6
• Molecular Weight: 813.24 g/mol
• Exact Mass: 812.28
• IUPAC Name: 4-(5-amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one
• SMILES: C.C.Nc1ccc(N2CCNC(=O)C2)nc1.O=C1CN(c2ccc(CC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CCN1.O=[N+]([O-])c1ccc(Cl)nc1
• InChI: InChI=1S/C21H17F3N4O3.C9H12N4O.C5H3ClN2O2.2CH4/c22-21(23,24)19-18(31-20(27-19)14-4-2-1-3-5-14)15(29)10-13-6-7-16(26-11-13)28-9-8-25-17(30)12-28;10-7-1-2-8(12-5-7)13-4-3-11-9(14)6-13;6-5-2-1-4(3-7-5)8(9)10;;/h1-7,11H,8-10,12H2,(H,25,30);1-2,5H,3-4,6,10H2,(H,11,14);1-3H;2*1H4
• InChIKey: LUZCZWHETYFCAP-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 215.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.24
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one?

The IUPAC name of 4-(5-amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one (CID 159464260) is 4-(5-amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one.

What is the SMILES notation for 4-(5-amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one?

The canonical SMILES for 4-(5-amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one is C.C.Nc1ccc(N2CCNC(=O)C2)nc1.O=C1CN(c2ccc(CC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CCN1.O=[N+]([O-])c1ccc(Cl)nc1.

What is the InChIKey of 4-(5-amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one?

The InChIKey is LUZCZWHETYFCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3.C9H12N4O.C5H3ClN2O2.2CH4/c22-21(23,24)19-18(31-20(27-19)14-4-2-1-3-5-14)15(29)10-13-6-7-16(26-11-13)28-9-8-25-17(30)12-28;10-7-1-2-8(12-5-7)13-4-3-11-9(14)6-13;6-5-2-1-4(3-7-5)8(9)10;;/h1-7,11H,8-10,12H2,(H,25,30);1-2,5H,3-4,6,10H2,(H,11,14);1-3H;2*1H4.

What are the key properties of 4-(5-amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one?

4-(5-amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one has a molecular weight of 813.24 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-amino-2-pyridinyl)piperazin-2-one;2-chloro-5-nitropyridine;methane;4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 159464260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).