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

C53H54ClF3N8O8S2 — CID 161215044

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

2-chloro-5-nitropyridine;6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (PubChem CID 161215044) has the molecular formula C53H54ClF3N8O8S2 and a molecular weight of 1087.64 g/mol. Its IUPAC name is 2-chloro-5-nitropyridine;6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-5-nitropyridine;6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
• PubChem CID: 161215044
• Molecular Formula: C53H54ClF3N8O8S2
• Molecular Weight: 1087.64 g/mol
• Exact Mass: 1086.31
• IUPAC Name: 2-chloro-5-nitropyridine;6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
• SMILES: Nc1ccc(N2CCC(S(=O)(=O)CCc3ccccc3)CC2)nc1.O=C(Cc1ccc(N2CCC(S(=O)(=O)CCc3ccccc3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1
• InChI: InChI=1S/C30H28F3N3O4S.C18H23N3O2S.C5H3ClN2O2/c31-30(32,33)28-27(35-29(40-28)23-9-5-2-6-10-23)25(37)19-22-11-12-26(34-20-22)36-16-13-24(14-17-36)41(38,39)18-15-21-7-3-1-4-8-21;19-16-6-7-18(20-14-16)21-11-8-17(9-12-21)24(22,23)13-10-15-4-2-1-3-5-15;6-5-2-1-4(3-7-5)8(9)10/h1-12,20,24H,13-19H2;1-7,14,17H,8-13,19H2;1-3H
• InChIKey: UWTAFTPVOFBTNZ-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 225.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.64
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of 2-chloro-5-nitropyridine;6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (CID 161215044) is 2-chloro-5-nitropyridine;6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.

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

The canonical SMILES for 2-chloro-5-nitropyridine;6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is Nc1ccc(N2CCC(S(=O)(=O)CCc3ccccc3)CC2)nc1.O=C(Cc1ccc(N2CCC(S(=O)(=O)CCc3ccccc3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1.

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

The InChIKey is UWTAFTPVOFBTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O4S.C18H23N3O2S.C5H3ClN2O2/c31-30(32,33)28-27(35-29(40-28)23-9-5-2-6-10-23)25(37)19-22-11-12-26(34-20-22)36-16-13-24(14-17-36)41(38,39)18-15-21-7-3-1-4-8-21;19-16-6-7-18(20-14-16)21-11-8-17(9-12-21)24(22,23)13-10-15-4-2-1-3-5-15;6-5-2-1-4(3-7-5)8(9)10/h1-12,20,24H,13-19H2;1-7,14,17H,8-13,19H2;1-3H.

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

2-chloro-5-nitropyridine;6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 1087.64 g/mol, XLogP of 9.74, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-nitropyridine;6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]pyridin-3-amine;2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 161215044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).