[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate

C21H18ClF2N3O5 — CID 32553124

IUPAC[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1N1CCCC1=O)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H18ClF2N3O5/c22-12-3-5-14(17(8-12)27-7-1-2-20(27)30)21(31)32-11-19(29)25-10-18(28)26-13-4-6-15(23)16(24)9-13/h3-6,8-9H,1-2,7,10-11H2,(H,25,29)(H,26,28)
InChIKeyZDBHFPQZPDGUOT-UHFFFAOYSA-N
MW465.84 g/mol
LogP2.66
Rot. Bonds7

About [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 32553124) has the molecular formula C21H18ClF2N3O5 and a molecular weight of 465.84 g/mol. Its IUPAC name is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID32553124
Molecular FormulaC21H18ClF2N3O5
Molecular Weight465.84 g/mol
Exact Mass465.09
IUPAC Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1N1CCCC1=O)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H18ClF2N3O5/c22-12-3-5-14(17(8-12)27-7-1-2-20(27)30)21(31)32-11-19(29)25-10-18(28)26-13-4-6-15(23)16(24)9-13/h3-6,8-9H,1-2,7,10-11H2,(H,25,29)(H,26,28)
InChIKeyZDBHFPQZPDGUOT-UHFFFAOYSA-N
XLogP2.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.84
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342392
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-chloro-2-fluorobenzoate
CID 8625237
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131092
4-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 38329748
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007151
N-[2-[3-chloro-4-(2-oxopyrrolidin-1-yl)anilino]-2-oxoethyl]-2,4-difluorobenzamide
CID 46540627
[2-(4-methylanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131156
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9134507
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132614
N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 86940012
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133179
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 9019884

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate (CID 32553124) is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate is O=C(COC(=O)c1ccc(Cl)cc1N1CCCC1=O)NCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is ZDBHFPQZPDGUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O5/c22-12-3-5-14(17(8-12)27-7-1-2-20(27)30)21(31)32-11-19(29)25-10-18(28)26-13-4-6-15(23)16(24)9-13/h3-6,8-9H,1-2,7,10-11H2,(H,25,29)(H,26,28).
What are the key properties of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate?
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 465.84 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 32553124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).