[(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid

C19H19F3N2O4 — CID 142245581

IUPAC[(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O[C@H]1CNCCC1c1ccccc1)c1ccncc1
InChIInChI=1S/C17H18N2O2.C2HF3O2/c20-17(14-6-9-18-10-7-14)21-16-12-19-11-8-15(16)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-7,9-10,15-16,19H,8,11-12H2;(H,6,7)/t15?,16-;/m0./s1
InChIKeyRZNKFFHLKXTOFB-UFUZRDLVSA-N
MW396.37 g/mol
LogP3.02
Rot. Bonds3

About [(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid

[(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 142245581) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is [(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID142245581
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name[(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O[C@H]1CNCCC1c1ccccc1)c1ccncc1
InChIInChI=1S/C17H18N2O2.C2HF3O2/c20-17(14-6-9-18-10-7-14)21-16-12-19-11-8-15(16)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-7,9-10,15-16,19H,8,11-12H2;(H,6,7)/t15?,16-;/m0./s1
InChIKeyRZNKFFHLKXTOFB-UFUZRDLVSA-N
XLogP3.02
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid (CID 142245581) is [(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O[C@H]1CNCCC1c1ccccc1)c1ccncc1.
What is the InChIKey of [(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is RZNKFFHLKXTOFB-UFUZRDLVSA-N. The full InChI is InChI=1S/C17H18N2O2.C2HF3O2/c20-17(14-6-9-18-10-7-14)21-16-12-19-11-8-15(16)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-7,9-10,15-16,19H,8,11-12H2;(H,6,7)/t15?,16-;/m0./s1.
What are the key properties of [(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid?
[(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 396.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142245581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).