1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

C20H17ClF3N3O4 — CID 3996571

IUPAC1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C20H17ClF3N3O4/c21-16-6-1-12(8-15(16)20(22,23)24)26-17(28)10-31-14-4-2-13(3-5-14)27-9-11(19(25)30)7-18(27)29/h1-6,8,11H,7,9-10H2,(H2,25,30)(H,26,28)
InChIKeyJIPOVSJFHORWFT-UHFFFAOYSA-N
MW455.82 g/mol
LogP3.21
Rot. Bonds6

About 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 3996571) has the molecular formula C20H17ClF3N3O4 and a molecular weight of 455.82 g/mol. Its IUPAC name is 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID3996571
Molecular FormulaC20H17ClF3N3O4
Molecular Weight455.82 g/mol
Exact Mass455.09
IUPAC Name1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C20H17ClF3N3O4/c21-16-6-1-12(8-15(16)20(22,23)24)26-17(28)10-31-14-4-2-13(3-5-14)27-9-11(19(25)30)7-18(27)29/h1-6,8,11H,7,9-10H2,(H2,25,30)(H,26,28)
InChIKeyJIPOVSJFHORWFT-UHFFFAOYSA-N
XLogP3.21
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.82
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 126169372
(3R)-N-benzyl-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126170146
(3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40976956
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 126176405
(3R)-1-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079914
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 126148803
(3R)-1-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079900
(3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079906
(3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079891
1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 23819271
(3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40977674
(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 40977684

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 3996571) is 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is NC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JIPOVSJFHORWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O4/c21-16-6-1-12(8-15(16)20(22,23)24)26-17(28)10-31-14-4-2-13(3-5-14)27-9-11(19(25)30)7-18(27)29/h1-6,8,11H,7,9-10H2,(H2,25,30)(H,26,28).
What are the key properties of 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 455.82 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 3996571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).