[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

C19H16ClF3N2O5 — CID 55944292

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)c1ccco1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C19H16ClF3N2O5/c20-12-5-1-4-11(19(21,22)23)16(12)24-15(26)10-30-18(28)13-6-2-8-25(13)17(27)14-7-3-9-29-14/h1,3-5,7,9,13H,2,6,8,10H2,(H,24,26)/t13-/m0/s1
InChIKeyWZAFACIOANHGNM-ZDUSSCGKSA-N
MW444.79 g/mol
LogP3.74
Rot. Bonds5

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55944292) has the molecular formula C19H16ClF3N2O5 and a molecular weight of 444.79 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55944292
Molecular FormulaC19H16ClF3N2O5
Molecular Weight444.79 g/mol
Exact Mass444.07
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)c1ccco1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C19H16ClF3N2O5/c20-12-5-1-4-11(19(21,22)23)16(12)24-15(26)10-30-18(28)13-6-2-8-25(13)17(27)14-7-3-9-29-14/h1,3-5,7,9,13H,2,6,8,10H2,(H,24,26)/t13-/m0/s1
InChIKeyWZAFACIOANHGNM-ZDUSSCGKSA-N
XLogP3.74
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.79
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368689
3-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]oxypropyl (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944214
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944359
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55361809
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368985
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944759
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944091
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368665
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55943784
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944841
tert-butyl (2R)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 81002523
[2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368916

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (CID 55944292) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCCN1C(=O)c1ccco1)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is WZAFACIOANHGNM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16ClF3N2O5/c20-12-5-1-4-11(19(21,22)23)16(12)24-15(26)10-30-18(28)13-6-2-8-25(13)17(27)14-7-3-9-29-14/h1,3-5,7,9,13H,2,6,8,10H2,(H,24,26)/t13-/m0/s1.
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 444.79 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55944292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).