[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C21H18ClF4NO3 — CID 16526246

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2cccc(F)c2)CCCC1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C21H18ClF4NO3/c22-16-8-4-7-15(21(24,25)26)18(16)27-17(28)12-30-19(29)20(9-1-2-10-20)13-5-3-6-14(23)11-13/h3-8,11H,1-2,9-10,12H2,(H,27,28)
InChIKeyWVIHIYJTNSYEEY-UHFFFAOYSA-N
MW443.82 g/mol
LogP5.49
Rot. Bonds5

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 16526246) has the molecular formula C21H18ClF4NO3 and a molecular weight of 443.82 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID16526246
Molecular FormulaC21H18ClF4NO3
Molecular Weight443.82 g/mol
Exact Mass443.09
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2cccc(F)c2)CCCC1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C21H18ClF4NO3/c22-16-8-4-7-15(21(24,25)26)18(16)27-17(28)12-30-19(29)20(9-1-2-10-20)13-5-3-6-14(23)11-13/h3-8,11H,1-2,9-10,12H2,(H,27,28)
InChIKeyWVIHIYJTNSYEEY-UHFFFAOYSA-N
XLogP5.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.82
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526239
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 16526158
[2-(3-fluoroanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2387321
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2097143
[3-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxy-2-oxopropyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 3976420
(2-amino-2-oxoethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526221
dimethyl 5-[[2-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 16526186
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526166
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 42980645
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 42980138
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611135
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526230

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 16526246) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is WVIHIYJTNSYEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4NO3/c22-16-8-4-7-15(21(24,25)26)18(16)27-17(28)12-30-19(29)20(9-1-2-10-20)13-5-3-6-14(23)11-13/h3-8,11H,1-2,9-10,12H2,(H,27,28).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 443.82 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 16526246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).