2-chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C53H54ClF3N8O4 — CID 159036358

About 2-chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 159036358) has the molecular formula C53H54ClF3N8O4 and a molecular weight of 959.51 g/mol. Its IUPAC name is 2-chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 159036358
• Molecular Formula: C53H54ClF3N8O4
• Molecular Weight: 959.51 g/mol
• Exact Mass: 958.39
• IUPAC Name: 2-chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: Nc1ccc(N2CCC(CCc3ccccc3)CC2)nc1.O=C(Cc1ccc(N2CCC(CCc3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1
• InChI: InChI=1S/C30H28F3N3O2.C18H23N3.C5H3ClN2O2/c31-30(32,33)28-27(38-29(35-28)24-9-5-2-6-10-24)25(37)19-23-13-14-26(34-20-23)36-17-15-22(16-18-36)12-11-21-7-3-1-4-8-21;19-17-8-9-18(20-14-17)21-12-10-16(11-13-21)7-6-15-4-2-1-3-5-15;6-5-2-1-4(3-7-5)8(9)10/h1-10,13-14,20,22H,11-12,15-19H2;1-5,8-9,14,16H,6-7,10-13,19H2;1-3H
• InChIKey: JVMSYJUXSFBTAZ-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 157.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.51
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 2-chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The IUPAC name of 2-chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 159036358) is 2-chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

What is the SMILES notation for 2-chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The canonical SMILES for 2-chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is Nc1ccc(N2CCC(CCc3ccccc3)CC2)nc1.O=C(Cc1ccc(N2CCC(CCc3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1.

What is the InChIKey of 2-chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The InChIKey is JVMSYJUXSFBTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O2.C18H23N3.C5H3ClN2O2/c31-30(32,33)28-27(38-29(35-28)24-9-5-2-6-10-24)25(37)19-23-13-14-26(34-20-23)36-17-15-22(16-18-36)12-11-21-7-3-1-4-8-21;19-17-8-9-18(20-14-17)21-12-10-16(11-13-21)7-6-15-4-2-1-3-5-15;6-5-2-1-4(3-7-5)8(9)10/h1-10,13-14,20,22H,11-12,15-19H2;1-5,8-9,14,16H,6-7,10-13,19H2;1-3H.

What are the key properties of 2-chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

2-chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 959.51 g/mol, XLogP of 12.19, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-nitropyridine;6-[4-(2-phenylethyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 159036358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).