2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid

C21H21F3N2O5 — CID 155988676

IUPAC2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O[C@@H]2CN(CC(=O)Nc3cccc(C(F)(F)F)c3)C[C@H]2O)cc1
InChIInChI=1S/C21H21F3N2O5/c22-21(23,24)14-2-1-3-15(9-14)25-19(28)12-26-10-17(27)18(11-26)31-16-6-4-13(5-7-16)8-20(29)30/h1-7,9,17-18,27H,8,10-12H2,(H,25,28)(H,29,30)/t17-,18-/m1/s1
InChIKeyIKHAAZTWCRWJFR-QZTJIDSGSA-N
MW438.40 g/mol
LogP2.40
Rot. Bonds7

About 2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid

2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid (PubChem CID 155988676) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is 2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid
PubChem CID155988676
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Name2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O[C@@H]2CN(CC(=O)Nc3cccc(C(F)(F)F)c3)C[C@H]2O)cc1
InChIInChI=1S/C21H21F3N2O5/c22-21(23,24)14-2-1-3-15(9-14)25-19(28)12-26-10-17(27)18(11-26)31-16-6-4-13(5-7-16)8-20(29)30/h1-7,9,17-18,27H,8,10-12H2,(H,25,28)(H,29,30)/t17-,18-/m1/s1
InChIKeyIKHAAZTWCRWJFR-QZTJIDSGSA-N
XLogP2.40
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 31480654
(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid
CID 70454092
2-[4-(difluoromethyl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 166601910
1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol
CID 13320253
2-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 60500965
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
2-(4-methoxyphenyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]acetamide
CID 112999418
2-[3-(methylamino)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119920212
2-(4-cyclopentylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 34421603
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2698408
(3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953774
2-(4-bromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1177163

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid (CID 155988676) is 2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid is O=C(O)Cc1ccc(O[C@@H]2CN(CC(=O)Nc3cccc(C(F)(F)F)c3)C[C@H]2O)cc1.
What is the InChIKey of 2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid?
The InChIKey is IKHAAZTWCRWJFR-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c22-21(23,24)14-2-1-3-15(9-14)25-19(28)12-26-10-17(27)18(11-26)31-16-6-4-13(5-7-16)8-20(29)30/h1-7,9,17-18,27H,8,10-12H2,(H,25,28)(H,29,30)/t17-,18-/m1/s1.
What are the key properties of 2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid?
2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid has a molecular weight of 438.40 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 155988676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).