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

C24H28F3N3O4 — CID 123516478

IUPAC2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
SMILESCCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3ccc(OC(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C24H28F3N3O4/c1-2-19(31)17-33-23(32)7-4-12-29-13-15-30(16-14-29)22-6-3-5-21(28-22)18-8-10-20(11-9-18)34-24(25,26)27/h3,5-6,8-11H,2,4,7,12-17H2,1H3
InChIKeyAWYPOALMBDPRNU-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.07
Rot. Bonds10

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

2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate (PubChem CID 123516478) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Name2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
PubChem CID123516478
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Name2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
SMILESCCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3ccc(OC(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C24H28F3N3O4/c1-2-19(31)17-33-23(32)7-4-12-29-13-15-30(16-14-29)22-6-3-5-21(28-22)18-8-10-20(11-9-18)34-24(25,26)27/h3,5-6,8-11H,2,4,7,12-17H2,1H3
InChIKeyAWYPOALMBDPRNU-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

US10059667, Example 37
CID 118301925
4-(4-Methoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 2985091
5-HT6R antagonist 2
CID 85469055
1-[4-(4-Methoxyphenyl)-6-(oxan-4-ylmethyl)pyridin-2-yl]piperazine
CID 85469108
4-[4-(4-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]morpholine
CID 756545
6-(4-Methoxyphenyl)-2-morpholin-4-yl-4-methoxypyridine
CID 16204255
N,N,N'-trimethyl-N'-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]ethane-1,2-diamine
CID 172436581
1-[6-(4-Ethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 172438054
1-[4-(4-Methoxyphenyl)-6-(oxan-4-yl)-2-pyridinyl]-4-methylpiperazine
CID 172458387
1-[4-[4-(2-Methoxyethoxy)phenyl]-6-(oxan-4-ylmethyl)-2-pyridinyl]-4-methylpiperazine
CID 172462493
Ethyl 4-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 2987464
ethyl (3S)-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 42576910

Frequently Asked Questions

What is the IUPAC name of 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
The IUPAC name of 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate (CID 123516478) is 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate.
What is the SMILES notation for 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
The canonical SMILES for 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate is CCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3ccc(OC(F)(F)F)cc3)n2)CC1.
What is the InChIKey of 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
The InChIKey is AWYPOALMBDPRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-2-19(31)17-33-23(32)7-4-12-29-13-15-30(16-14-29)22-6-3-5-21(28-22)18-8-10-20(11-9-18)34-24(25,26)27/h3,5-6,8-11H,2,4,7,12-17H2,1H3.
What are the key properties of 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
2-oxobutyl 4-[4-[6-[4-(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-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 123516478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).