[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate

C18H13ClFN3O4 — CID 8662787

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)CNC(=O)c1cccc(F)c1
InChIInChI=1S/C18H13ClFN3O4/c19-13-5-4-12(8-21)15(7-13)23-16(24)10-27-17(25)9-22-18(26)11-2-1-3-14(20)6-11/h1-7H,9-10H2,(H,22,26)(H,23,24)
InChIKeyAOGGEFHVRILCKK-UHFFFAOYSA-N
MW389.77 g/mol
LogP2.26
Rot. Bonds6

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate (PubChem CID 8662787) has the molecular formula C18H13ClFN3O4 and a molecular weight of 389.77 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
PubChem CID8662787
Molecular FormulaC18H13ClFN3O4
Molecular Weight389.77 g/mol
Exact Mass389.06
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)CNC(=O)c1cccc(F)c1
InChIInChI=1S/C18H13ClFN3O4/c19-13-5-4-12(8-21)15(7-13)23-16(24)10-27-17(25)9-22-18(26)11-2-1-3-14(20)6-11/h1-7H,9-10H2,(H,22,26)(H,23,24)
InChIKeyAOGGEFHVRILCKK-UHFFFAOYSA-N
XLogP2.26
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662788
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885309
[2-(4-chloroanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 2548549
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 2548489
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662792
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-(2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 7880936
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662599
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 16598734
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662881

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate (CID 8662787) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CNC(=O)c1cccc(F)c1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate?
The InChIKey is AOGGEFHVRILCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O4/c19-13-5-4-12(8-21)15(7-13)23-16(24)10-27-17(25)9-22-18(26)11-2-1-3-14(20)6-11/h1-7H,9-10H2,(H,22,26)(H,23,24).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate has a molecular weight of 389.77 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 8662787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).