6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C23H23F3N4O5 — CID 136575625

IUPAC6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cccc(NC2CCN(Cc3coc(-c4ccccc4)n3)CC2)n1
InChIInChI=1S/C21H22N4O3.C2HF3O2/c26-21(27)18-7-4-8-19(24-18)22-16-9-11-25(12-10-16)13-17-14-28-20(23-17)15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-8,14,16H,9-13H2,(H,22,24)(H,26,27);(H,6,7)
InChIKeyCKJMUEYTVSBENI-UHFFFAOYSA-N
MW492.45 g/mol
LogP4.14
Rot. Bonds6

About 6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 136575625) has the molecular formula C23H23F3N4O5 and a molecular weight of 492.45 g/mol. Its IUPAC name is 6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID136575625
Molecular FormulaC23H23F3N4O5
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC Name6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cccc(NC2CCN(Cc3coc(-c4ccccc4)n3)CC2)n1
InChIInChI=1S/C21H22N4O3.C2HF3O2/c26-21(27)18-7-4-8-19(24-18)22-16-9-11-25(12-10-16)13-17-14-28-20(23-17)15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-8,14,16H,9-13H2,(H,22,24)(H,26,27);(H,6,7)
InChIKeyCKJMUEYTVSBENI-UHFFFAOYSA-N
XLogP4.14
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 136575625) is 6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cccc(NC2CCN(Cc3coc(-c4ccccc4)n3)CC2)n1.
What is the InChIKey of 6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CKJMUEYTVSBENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3.C2HF3O2/c26-21(27)18-7-4-8-19(24-18)22-16-9-11-25(12-10-16)13-17-14-28-20(23-17)15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-8,14,16H,9-13H2,(H,22,24)(H,26,27);(H,6,7).
What are the key properties of 6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 492.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136575625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).