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

C24H28F3N3O4 — CID 123914538

IUPAC2-oxobutyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
SMILESCCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3cccc(OC(F)(F)F)c3)n2)CC1
InChIInChI=1S/C24H28F3N3O4/c1-2-19(31)17-33-23(32)10-5-11-29-12-14-30(15-13-29)22-9-4-8-21(28-22)18-6-3-7-20(16-18)34-24(25,26)27/h3-4,6-9,16H,2,5,10-15,17H2,1H3
InChIKeySOMFRJKYIBUTNK-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.07
Rot. Bonds10

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

2-oxobutyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate (PubChem CID 123914538) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-oxobutyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Name2-oxobutyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
PubChem CID123914538
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Name2-oxobutyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
SMILESCCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3cccc(OC(F)(F)F)c3)n2)CC1
InChIInChI=1S/C24H28F3N3O4/c1-2-19(31)17-33-23(32)10-5-11-29-12-14-30(15-13-29)22-9-4-8-21(28-22)18-6-3-7-20(16-18)34-24(25,26)27/h3-4,6-9,16H,2,5,10-15,17H2,1H3
InChIKeySOMFRJKYIBUTNK-UHFFFAOYSA-N
XLogP4.07
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.07
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-oxobutyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
The IUPAC name of 2-oxobutyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate (CID 123914538) is 2-oxobutyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate.
What is the SMILES notation for 2-oxobutyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
The canonical SMILES for 2-oxobutyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate is CCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3cccc(OC(F)(F)F)c3)n2)CC1.
What is the InChIKey of 2-oxobutyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
The InChIKey is SOMFRJKYIBUTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-2-19(31)17-33-23(32)10-5-11-29-12-14-30(15-13-29)22-9-4-8-21(28-22)18-6-3-7-20(16-18)34-24(25,26)27/h3-4,6-9,16H,2,5,10-15,17H2,1H3.
What are the key properties of 2-oxobutyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
2-oxobutyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate has a molecular weight of 479.50 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 123914538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).