tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride

C28H39Cl2F6N5O2 — CID 158938716

About tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride

tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride (PubChem CID 158938716) has the molecular formula C28H39Cl2F6N5O2 and a molecular weight of 662.55 g/mol. Its IUPAC name is tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride.

Molecular Properties

• Compound Name: tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride
• PubChem CID: 158938716
• Molecular Formula: C28H39Cl2F6N5O2
• Molecular Weight: 662.55 g/mol
• Exact Mass: 661.24
• IUPAC Name: tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride
• SMILES: CC(C)(C)OC(=O)CC1CCNCC1.FC(F)(F)c1ccc(Cl)nc1.[Cl-].[NH3+]C1CCN(c2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C11H14F3N3.C11H21NO2.C6H3ClF3N.ClH/c12-11(13,14)8-1-2-10(16-7-8)17-5-3-9(15)4-6-17;1-11(2,3)14-10(13)8-9-4-6-12-7-5-9;7-5-2-1-4(3-11-5)6(8,9)10;/h1-2,7,9H,3-6,15H2;9,12H,4-8H2,1-3H3;1-3H;1H
• InChIKey: QHUQMGRULPXHBF-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 94.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.55
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride?

The IUPAC name of tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride (CID 158938716) is tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride.

What is the SMILES notation for tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride?

The canonical SMILES for tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride is CC(C)(C)OC(=O)CC1CCNCC1.FC(F)(F)c1ccc(Cl)nc1.[Cl-].[NH3+]C1CCN(c2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride?

The InChIKey is QHUQMGRULPXHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3.C11H21NO2.C6H3ClF3N.ClH/c12-11(13,14)8-1-2-10(16-7-8)17-5-3-9(15)4-6-17;1-11(2,3)14-10(13)8-9-4-6-12-7-5-9;7-5-2-1-4(3-11-5)6(8,9)10;/h1-2,7,9H,3-6,15H2;9,12H,4-8H2,1-3H3;1-3H;1H.

What are the key properties of tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride?

tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride has a molecular weight of 662.55 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride is sourced from PubChem (CID 158938716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).