4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid

C23H23ClF3N3O3 — CID 154876084

IUPAC4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid
SMILESCc1cc(Cl)cc(-c2ccnn2-c2ccccc2)c1OC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22ClN3O.C2HF3O2/c1-15-13-16(22)14-19(21(15)26-18-7-10-23-11-8-18)20-9-12-24-25(20)17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-6,9,12-14,18,23H,7-8,10-11H2,1H3;(H,6,7)
InChIKeyYMJDWSKEHBJGQE-UHFFFAOYSA-N
MW481.90 g/mol
LogP5.27
Rot. Bonds4

About 4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid

4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 154876084) has the molecular formula C23H23ClF3N3O3 and a molecular weight of 481.90 g/mol. Its IUPAC name is 4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid
PubChem CID154876084
Molecular FormulaC23H23ClF3N3O3
Molecular Weight481.90 g/mol
Exact Mass481.14
IUPAC Name4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid
SMILESCc1cc(Cl)cc(-c2ccnn2-c2ccccc2)c1OC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22ClN3O.C2HF3O2/c1-15-13-16(22)14-19(21(15)26-18-7-10-23-11-8-18)20-9-12-24-25(20)17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-6,9,12-14,18,23H,7-8,10-11H2,1H3;(H,6,7)
InChIKeyYMJDWSKEHBJGQE-UHFFFAOYSA-N
XLogP5.27
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.90
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid (CID 154876084) is 4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid is Cc1cc(Cl)cc(-c2ccnn2-c2ccccc2)c1OC1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is YMJDWSKEHBJGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O.C2HF3O2/c1-15-13-16(22)14-19(21(15)26-18-7-10-23-11-8-18)20-9-12-24-25(20)17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-6,9,12-14,18,23H,7-8,10-11H2,1H3;(H,6,7).
What are the key properties of 4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid?
4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 481.90 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-methyl-6-(2-phenylpyrazol-3-yl)phenoxy]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154876084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).