[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate

C22H23ClF3N3O4 — CID 46795321

IUPAC[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
SMILESCc1ccc(OC(C)C(=O)OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C22H23ClF3N3O4/c1-14-3-5-17(6-4-14)33-15(2)21(31)32-13-19(30)28-7-9-29(10-8-28)20-18(23)11-16(12-27-20)22(24,25)26/h3-6,11-12,15H,7-10,13H2,1-2H3
InChIKeyYIMBBDFVXQLKEG-UHFFFAOYSA-N
MW485.89 g/mol
LogP3.72
Rot. Bonds6

About [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate

[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate (PubChem CID 46795321) has the molecular formula C22H23ClF3N3O4 and a molecular weight of 485.89 g/mol. Its IUPAC name is [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
PubChem CID46795321
Molecular FormulaC22H23ClF3N3O4
Molecular Weight485.89 g/mol
Exact Mass485.13
IUPAC Name[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
SMILESCc1ccc(OC(C)C(=O)OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C22H23ClF3N3O4/c1-14-3-5-17(6-4-14)33-15(2)21(31)32-13-19(30)28-7-9-29(10-8-28)20-18(23)11-16(12-27-20)22(24,25)26/h3-6,11-12,15H,7-10,13H2,1-2H3
InChIKeyYIMBBDFVXQLKEG-UHFFFAOYSA-N
XLogP3.72
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.89
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate?
The IUPAC name of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate (CID 46795321) is [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate.
What is the SMILES notation for [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate?
The canonical SMILES for [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate is Cc1ccc(OC(C)C(=O)OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate?
The InChIKey is YIMBBDFVXQLKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O4/c1-14-3-5-17(6-4-14)33-15(2)21(31)32-13-19(30)28-7-9-29(10-8-28)20-18(23)11-16(12-27-20)22(24,25)26/h3-6,11-12,15H,7-10,13H2,1-2H3.
What are the key properties of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate?
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate has a molecular weight of 485.89 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate is sourced from PubChem (CID 46795321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).