[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C21H17ClF3N3O5 — CID 124580492

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H17ClF3N3O5/c22-15-7-3-1-5-13(15)19(31)27-28-10-12(9-18(28)30)20(32)33-11-17(29)26-16-8-4-2-6-14(16)21(23,24)25/h1-8,12H,9-11H2,(H,26,29)(H,27,31)/t12-/m0/s1
InChIKeyGDDLARJGKVHZET-LBPRGKRZSA-N
MW483.83 g/mol
LogP3.03
Rot. Bonds6

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

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124580492) has the molecular formula C21H17ClF3N3O5 and a molecular weight of 483.83 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
PubChem CID124580492
Molecular FormulaC21H17ClF3N3O5
Molecular Weight483.83 g/mol
Exact Mass483.08
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H17ClF3N3O5/c22-15-7-3-1-5-13(15)19(31)27-28-10-12(9-18(28)30)20(32)33-11-17(29)26-16-8-4-2-6-14(16)21(23,24)25/h1-8,12H,9-11H2,(H,26,29)(H,27,31)/t12-/m0/s1
InChIKeyGDDLARJGKVHZET-LBPRGKRZSA-N
XLogP3.03
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.83
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580490
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 7279016
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579800
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579897
[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579014
[2-(2-methylanilino)-2-oxoethyl] (3S)-1-[(4-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580701
[2-(2,6-diethylanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579787
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580586
(2-anilino-2-oxoethyl) (3R)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9168892
[2-(2-ethylanilino)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9169237
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579545
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 41137284

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124580492) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GDDLARJGKVHZET-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17ClF3N3O5/c22-15-7-3-1-5-13(15)19(31)27-28-10-12(9-18(28)30)20(32)33-11-17(29)26-16-8-4-2-6-14(16)21(23,24)25/h1-8,12H,9-11H2,(H,26,29)(H,27,31)/t12-/m0/s1.
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 483.83 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124580492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).