4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid

C19H23ClF3N3O3 — CID 167831631

IUPAC4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid
SMILESCc1cc(Cl)cc(-c2c(C)n[nH]c2C)c1OC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22ClN3O.C2HF3O2/c1-10-8-13(18)9-15(16-11(2)20-21-12(16)3)17(10)22-14-4-6-19-7-5-14;3-2(4,5)1(6)7/h8-9,14,19H,4-7H2,1-3H3,(H,20,21);(H,6,7)
InChIKeyNWTIGJXWTRSQRP-UHFFFAOYSA-N
MW433.86 g/mol
LogP4.42
Rot. Bonds3

About 4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid

4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 167831631) has the molecular formula C19H23ClF3N3O3 and a molecular weight of 433.86 g/mol. Its IUPAC name is 4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid
PubChem CID167831631
Molecular FormulaC19H23ClF3N3O3
Molecular Weight433.86 g/mol
Exact Mass433.14
IUPAC Name4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid
SMILESCc1cc(Cl)cc(-c2c(C)n[nH]c2C)c1OC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22ClN3O.C2HF3O2/c1-10-8-13(18)9-15(16-11(2)20-21-12(16)3)17(10)22-14-4-6-19-7-5-14;3-2(4,5)1(6)7/h8-9,14,19H,4-7H2,1-3H3,(H,20,21);(H,6,7)
InChIKeyNWTIGJXWTRSQRP-UHFFFAOYSA-N
XLogP4.42
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid (CID 167831631) is 4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid is Cc1cc(Cl)cc(-c2c(C)n[nH]c2C)c1OC1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is NWTIGJXWTRSQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O.C2HF3O2/c1-10-8-13(18)9-15(16-11(2)20-21-12(16)3)17(10)22-14-4-6-19-7-5-14;3-2(4,5)1(6)7/h8-9,14,19H,4-7H2,1-3H3,(H,20,21);(H,6,7).
What are the key properties of 4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid?
4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 433.86 g/mol, XLogP of 4.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methylphenoxy]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167831631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).