[2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate

C24H22F3N3O4 — CID 3444662

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
SMILESO=C(COC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O)NC1CC1
InChIInChI=1S/C24H22F3N3O4/c25-24(26,27)16-6-10-20-19(12-16)29-18(23(33)30(20)13-15-4-2-1-3-5-15)9-11-22(32)34-14-21(31)28-17-7-8-17/h1-6,10,12,17H,7-9,11,13-14H2,(H,28,31)
InChIKeyKVYIZNZVNZJNRE-UHFFFAOYSA-N
MW473.45 g/mol
LogP3.22
Rot. Bonds8

About [2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate

[2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate (PubChem CID 3444662) has the molecular formula C24H22F3N3O4 and a molecular weight of 473.45 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
PubChem CID3444662
Molecular FormulaC24H22F3N3O4
Molecular Weight473.45 g/mol
Exact Mass473.16
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
SMILESO=C(COC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O)NC1CC1
InChIInChI=1S/C24H22F3N3O4/c25-24(26,27)16-6-10-20-19(12-16)29-18(23(33)30(20)13-15-4-2-1-3-5-15)9-11-22(32)34-14-21(31)28-17-7-8-17/h1-6,10,12,17H,7-9,11,13-14H2,(H,28,31)
InChIKeyKVYIZNZVNZJNRE-UHFFFAOYSA-N
XLogP3.22
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate with MolForge

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
CID 3940799
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
CID 42898383
ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98419373
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(cyclopentylcarbamoyl)acetamide
CID 4030976
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-hydroxyacetamide
CID 177370204
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 25361394
3-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46689137
3-[4-[2-(benzylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-cyclopropylpropanamide
CID 46391437
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 4033074
3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 41113355
N-(benzylcarbamoyl)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3604261
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate
CID 3720581

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate (CID 3444662) is [2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate is O=C(COC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate?
The InChIKey is KVYIZNZVNZJNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O4/c25-24(26,27)16-6-10-20-19(12-16)29-18(23(33)30(20)13-15-4-2-1-3-5-15)9-11-22(32)34-14-21(31)28-17-7-8-17/h1-6,10,12,17H,7-9,11,13-14H2,(H,28,31).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate?
[2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate has a molecular weight of 473.45 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate is sourced from PubChem (CID 3444662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).