2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate

C23H26F3N3O4 — CID 123522340

IUPAC2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
SMILESCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3cccc(OC(F)(F)F)c3)n2)CC1
InChIInChI=1S/C23H26F3N3O4/c1-17(30)16-32-22(31)9-4-10-28-11-13-29(14-12-28)21-8-3-7-20(27-21)18-5-2-6-19(15-18)33-23(24,25)26/h2-3,5-8,15H,4,9-14,16H2,1H3
InChIKeyNIWDNBAJZLUAEM-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.68
Rot. Bonds9

About 2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate

2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate (PubChem CID 123522340) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is 2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Name2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
PubChem CID123522340
Molecular FormulaC23H26F3N3O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Name2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
SMILESCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3cccc(OC(F)(F)F)c3)n2)CC1
InChIInChI=1S/C23H26F3N3O4/c1-17(30)16-32-22(31)9-4-10-28-11-13-29(14-12-28)21-8-3-7-20(27-21)18-5-2-6-19(15-18)33-23(24,25)26/h2-3,5-8,15H,4,9-14,16H2,1H3
InChIKeyNIWDNBAJZLUAEM-UHFFFAOYSA-N
XLogP3.68
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(3-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]morpholine
CID 2052768
4-(3-Methoxyphenyl)-2-piperidin-1-yl-6-(trifluoromethyl)pyrimidine
CID 3240994
ethyl 4-(3-methoxybenzyl)-1-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylate
CID 16190511
[2-[(3-Methoxyphenyl)methylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16285165
US10059667, Example 37
CID 118301925
US10059667, Example 30
CID 122694576
Ethyl 4-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 3238796
4-(3-Methoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 16061384
1-(2-Fluoro-3-methoxybenzyl)-4-(6-isopropylpyridin-2-yl)piperazine
CID 56704656
N,N,N'-trimethyl-N'-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]ethane-1,2-diamine
CID 172436581
1-[4-(4-Methoxyphenyl)-6-(oxan-4-yl)-2-pyridinyl]-4-methylpiperazine
CID 172458387
1-[3-Amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 72199562

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
The IUPAC name of 2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate (CID 123522340) is 2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate.
What is the SMILES notation for 2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
The canonical SMILES for 2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate is CC(=O)COC(=O)CCCN1CCN(c2cccc(-c3cccc(OC(F)(F)F)c3)n2)CC1.
What is the InChIKey of 2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
The InChIKey is NIWDNBAJZLUAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4/c1-17(30)16-32-22(31)9-4-10-28-11-13-29(14-12-28)21-8-3-7-20(27-21)18-5-2-6-19(15-18)33-23(24,25)26/h2-3,5-8,15H,4,9-14,16H2,1H3.
What are the key properties of 2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate has a molecular weight of 465.47 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 123522340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).