[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate

C23H22ClF3N2O5 — CID 126176405

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1
InChIInChI=1S/C23H22ClF3N2O5/c1-2-9-33-17-6-4-16(5-7-17)29-12-14(10-21(29)31)22(32)34-13-20(30)28-15-3-8-19(24)18(11-15)23(25,26)27/h3-8,11,14H,2,9-10,12-13H2,1H3,(H,28,30)/t14-/m0/s1
InChIKeyTVYTYGNUXUVGFD-AWEZNQCLSA-N
MW498.89 g/mol
LogP4.68
Rot. Bonds8

About [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 126176405) has the molecular formula C23H22ClF3N2O5 and a molecular weight of 498.89 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID126176405
Molecular FormulaC23H22ClF3N2O5
Molecular Weight498.89 g/mol
Exact Mass498.12
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1
InChIInChI=1S/C23H22ClF3N2O5/c1-2-9-33-17-6-4-16(5-7-17)29-12-14(10-21(29)31)22(32)34-13-20(30)28-15-3-8-19(24)18(11-15)23(25,26)27/h3-8,11,14H,2,9-10,12-13H2,1H3,(H,28,30)/t14-/m0/s1
InChIKeyTVYTYGNUXUVGFD-AWEZNQCLSA-N
XLogP4.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.89
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 126148803
1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 3996571
(3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 126169372
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312387
(3R)-N-benzyl-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126170146
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46794040
[2-(4-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 124579689
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084072
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 126176595
methyl 5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 10446211
[2-(3-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3153836
[2-(4-ethoxyanilino)-2-oxoethyl] 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6494155

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate (CID 126176405) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate is CCCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is TVYTYGNUXUVGFD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22ClF3N2O5/c1-2-9-33-17-6-4-16(5-7-17)29-12-14(10-21(29)31)22(32)34-13-20(30)28-15-3-8-19(24)18(11-15)23(25,26)27/h3-8,11,14H,2,9-10,12-13H2,1H3,(H,28,30)/t14-/m0/s1.
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 498.89 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 126176405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).