[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

C20H15F6NO3 — CID 2355135

IUPAC[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H15F6NO3/c21-11-5-3-10(4-6-11)20(7-1-2-8-20)19(29)30-9-12(28)27-18-16(25)14(23)13(22)15(24)17(18)26/h3-6H,1-2,7-9H2,(H,27,28)
InChIKeyGGEWFCICTXVZCY-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.51
Rot. Bonds5

About [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2355135) has the molecular formula C20H15F6NO3 and a molecular weight of 431.33 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2355135
Molecular FormulaC20H15F6NO3
Molecular Weight431.33 g/mol
Exact Mass431.10
IUPAC Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H15F6NO3/c21-11-5-3-10(4-6-11)20(7-1-2-8-20)19(29)30-9-12(28)27-18-16(25)14(23)13(22)15(24)17(18)26/h3-6H,1-2,7-9H2,(H,27,28)
InChIKeyGGEWFCICTXVZCY-UHFFFAOYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 2355135) is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is GGEWFCICTXVZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6NO3/c21-11-5-3-10(4-6-11)20(7-1-2-8-20)19(29)30-9-12(28)27-18-16(25)14(23)13(22)15(24)17(18)26/h3-6H,1-2,7-9H2,(H,27,28).
What are the key properties of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 431.33 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2355135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).