[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

C21H22F3N3O5 — CID 4856461

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)Cn3cc(C(F)(F)F)ccc3=O)CC2)cc1
InChIInChI=1S/C21H22F3N3O5/c1-31-17-5-3-16(4-6-17)25-8-10-26(11-9-25)19(29)14-32-20(30)13-27-12-15(21(22,23)24)2-7-18(27)28/h2-7,12H,8-11,13-14H2,1H3
InChIKeyDWNARYADHBKDOK-UHFFFAOYSA-N
MW453.42 g/mol
LogP1.77
Rot. Bonds6

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 4856461) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID4856461
Molecular FormulaC21H22F3N3O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)Cn3cc(C(F)(F)F)ccc3=O)CC2)cc1
InChIInChI=1S/C21H22F3N3O5/c1-31-17-5-3-16(4-6-17)25-8-10-26(11-9-25)19(29)14-32-20(30)13-27-12-15(21(22,23)24)2-7-18(27)28/h2-7,12H,8-11,13-14H2,1H3
InChIKeyDWNARYADHBKDOK-UHFFFAOYSA-N
XLogP1.77
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7274685
1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
CID 2105680
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 24981528
1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 30954023
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7671477
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51183110
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate
CID 7990386
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 55315611
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 9114915
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55917636

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (CID 4856461) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is COc1ccc(N2CCN(C(=O)COC(=O)Cn3cc(C(F)(F)F)ccc3=O)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is DWNARYADHBKDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5/c1-31-17-5-3-16(4-6-17)25-8-10-26(11-9-25)19(29)14-32-20(30)13-27-12-15(21(22,23)24)2-7-18(27)28/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 453.42 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 4856461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).