[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

C17H13F3N2O6 — CID 4857550

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESO=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13F3N2O6/c18-17(19,20)10-1-4-15(24)22(6-10)7-16(25)26-8-14(23)21-11-2-3-12-13(5-11)28-9-27-12/h1-6H,7-9H2,(H,21,23)
InChIKeyJQNBWKBYUQHBAU-UHFFFAOYSA-N
MW398.29 g/mol
LogP1.78
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 4857550) has the molecular formula C17H13F3N2O6 and a molecular weight of 398.29 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID4857550
Molecular FormulaC17H13F3N2O6
Molecular Weight398.29 g/mol
Exact Mass398.07
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESO=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13F3N2O6/c18-17(19,20)10-1-4-15(24)22(6-10)7-16(25)26-8-14(23)21-11-2-3-12-13(5-11)28-9-27-12/h1-6H,7-9H2,(H,21,23)
InChIKeyJQNBWKBYUQHBAU-UHFFFAOYSA-N
XLogP1.78
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 18271367
[2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 18280639
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853958
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 7633574
[2-(2-acetylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 42984349
N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 18582674
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41376457
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525047
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523990
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 7999178
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 9109786

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (CID 4857550) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is JQNBWKBYUQHBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O6/c18-17(19,20)10-1-4-15(24)22(6-10)7-16(25)26-8-14(23)21-11-2-3-12-13(5-11)28-9-27-12/h1-6H,7-9H2,(H,21,23).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 398.29 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 4857550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).