1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine

C23H23ClF3N3O — CID 59633047

IUPAC1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine
SMILESFC(F)(F)c1cc(-c2cccc(OCCN3CCCCC3)c2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C23H23ClF3N3O/c24-19-9-2-3-10-20(19)30-21(16-22(28-30)23(25,26)27)17-7-6-8-18(15-17)31-14-13-29-11-4-1-5-12-29/h2-3,6-10,15-16H,1,4-5,11-14H2
InChIKeyMQFFWSLOBQSXNW-UHFFFAOYSA-N
MW449.90 g/mol
LogP6.08
Rot. Bonds6

About 1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine

1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine (PubChem CID 59633047) has the molecular formula C23H23ClF3N3O and a molecular weight of 449.90 g/mol. Its IUPAC name is 1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine
PubChem CID59633047
Molecular FormulaC23H23ClF3N3O
Molecular Weight449.90 g/mol
Exact Mass449.15
IUPAC Name1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine
SMILESFC(F)(F)c1cc(-c2cccc(OCCN3CCCCC3)c2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C23H23ClF3N3O/c24-19-9-2-3-10-20(19)30-21(16-22(28-30)23(25,26)27)17-7-6-8-18(15-17)31-14-13-29-11-4-1-5-12-29/h2-3,6-10,15-16H,1,4-5,11-14H2
InChIKeyMQFFWSLOBQSXNW-UHFFFAOYSA-N
XLogP6.08
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.90
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine (CID 59633047) is 1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine is FC(F)(F)c1cc(-c2cccc(OCCN3CCCCC3)c2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine?
The InChIKey is MQFFWSLOBQSXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O/c24-19-9-2-3-10-20(19)30-21(16-22(28-30)23(25,26)27)17-7-6-8-18(15-17)31-14-13-29-11-4-1-5-12-29/h2-3,6-10,15-16H,1,4-5,11-14H2.
What are the key properties of 1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine?
1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine has a molecular weight of 449.90 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]piperidine is sourced from PubChem (CID 59633047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).