[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

C23H24F3N3O4 — CID 27916891

IUPAC[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESCc1cc(N2CCCC2)ccc1NC(=O)COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3N3O4/c1-15-12-18(29-10-2-3-11-29)8-9-19(15)28-20(30)14-33-21(31)13-27-22(32)16-4-6-17(7-5-16)23(24,25)26/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,27,32)(H,28,30)
InChIKeyLBCCLBPUSLJZAU-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.53
Rot. Bonds7

About [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 27916891) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Name[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID27916891
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESCc1cc(N2CCCC2)ccc1NC(=O)COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3N3O4/c1-15-12-18(29-10-2-3-11-29)8-9-19(15)28-20(30)14-33-21(31)13-27-22(32)16-4-6-17(7-5-16)23(24,25)26/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,27,32)(H,28,30)
InChIKeyLBCCLBPUSLJZAU-UHFFFAOYSA-N
XLogP3.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide
CID 42039688
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-(trifluoromethyl)benzamide
CID 34194003
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 34525950
[2-(2-methylanilino)-2-oxoethyl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate
CID 8653826
2-(2-aminoethoxy)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 79473039
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-benzamidoacetate
CID 7780766
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55442286
4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42157583
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27916887
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
CID 55503570
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27237628
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46563842

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (CID 27916891) is [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is Cc1cc(N2CCCC2)ccc1NC(=O)COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is LBCCLBPUSLJZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-15-12-18(29-10-2-3-11-29)8-9-19(15)28-20(30)14-33-21(31)13-27-22(32)16-4-6-17(7-5-16)23(24,25)26/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,27,32)(H,28,30).
What are the key properties of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 463.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 27916891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).