(3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide

C23H23ClF3N3O4 — CID 126169372

IUPAC(3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
SMILESCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C23H23ClF3N3O4/c1-2-9-28-22(33)14-10-21(32)30(12-14)16-4-6-17(7-5-16)34-13-20(31)29-15-3-8-19(24)18(11-15)23(25,26)27/h3-8,11,14H,2,9-10,12-13H2,1H3,(H,28,33)(H,29,31)/t14-/m0/s1
InChIKeyLTGICPBLPWSCJZ-AWEZNQCLSA-N
MW497.90 g/mol
LogP4.26
Rot. Bonds8

About (3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide

(3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide (PubChem CID 126169372) has the molecular formula C23H23ClF3N3O4 and a molecular weight of 497.90 g/mol. Its IUPAC name is (3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
PubChem CID126169372
Molecular FormulaC23H23ClF3N3O4
Molecular Weight497.90 g/mol
Exact Mass497.13
IUPAC Name(3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
SMILESCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C23H23ClF3N3O4/c1-2-9-28-22(33)14-10-21(32)30(12-14)16-4-6-17(7-5-16)34-13-20(31)29-15-3-8-19(24)18(11-15)23(25,26)27/h3-8,11,14H,2,9-10,12-13H2,1H3,(H,28,33)(H,29,31)/t14-/m0/s1
InChIKeyLTGICPBLPWSCJZ-AWEZNQCLSA-N
XLogP4.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.90
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-benzyl-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126170146
1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 3996571
(3S)-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-propylpyrrolidine-3-carboxamide
CID 126165123
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 126176405
(3S)-1-[4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 126130235
1-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 3154408
1-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 23855552
(3R)-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 124631144
1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 23819271
[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-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 126160823
(3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40977674

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide (CID 126169372) is (3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide is CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of (3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide?
The InChIKey is LTGICPBLPWSCJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23ClF3N3O4/c1-2-9-28-22(33)14-10-21(32)30(12-14)16-4-6-17(7-5-16)34-13-20(31)29-15-3-8-19(24)18(11-15)23(25,26)27/h3-8,11,14H,2,9-10,12-13H2,1H3,(H,28,33)(H,29,31)/t14-/m0/s1.
What are the key properties of (3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide?
(3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide has a molecular weight of 497.90 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide is sourced from PubChem (CID 126169372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).