[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate

C20H17F3N2O4 — CID 126135011

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)14-5-4-6-15(10-14)24-17(26)12-29-19(28)13-9-18(27)25(11-13)16-7-2-1-3-8-16/h1-8,10,13H,9,11-12H2,(H,24,26)/t13-/m0/s1
InChIKeyKRDYCSBIBXTOOQ-ZDUSSCGKSA-N
MW406.36 g/mol
LogP3.24
Rot. Bonds5

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate (PubChem CID 126135011) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
PubChem CID126135011
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)14-5-4-6-15(10-14)24-17(26)12-29-19(28)13-9-18(27)25(11-13)16-7-2-1-3-8-16/h1-8,10,13H,9,11-12H2,(H,24,26)/t13-/m0/s1
InChIKeyKRDYCSBIBXTOOQ-ZDUSSCGKSA-N
XLogP3.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3164252
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 7279016
(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 40977684
(2-anilino-2-oxoethyl) 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 17258917
(3S)-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-propylpyrrolidine-3-carboxamide
CID 126165123
[2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171557
[2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126132905
[2-(3-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3153836
[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9167503
(2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 124578850
[2-(naphthalen-2-ylamino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871371
(3R)-1-(4-bromophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 1109938

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate (CID 126135011) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
The InChIKey is KRDYCSBIBXTOOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c21-20(22,23)14-5-4-6-15(10-14)24-17(26)12-29-19(28)13-9-18(27)25(11-13)16-7-2-1-3-8-16/h1-8,10,13H,9,11-12H2,(H,24,26)/t13-/m0/s1.
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate has a molecular weight of 406.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 126135011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).