5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid

C21H21F3N4O3 — CID 171664173

IUPAC5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid
SMILESCC1(C)c2cc(-c3ccc(C4NNNC4C(=O)O)cc3)ccc2C(=O)N1CC(F)(F)F
InChIInChI=1S/C21H21F3N4O3/c1-20(2)15-9-13(7-8-14(15)18(29)28(20)10-21(22,23)24)11-3-5-12(6-4-11)16-17(19(30)31)26-27-25-16/h3-9,16-17,25-27H,10H2,1-2H3,(H,30,31)
InChIKeyMSONTSLGAVGIKB-UHFFFAOYSA-N
MW434.42 g/mol
LogP2.71
Rot. Bonds4

About 5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid

5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid (PubChem CID 171664173) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid
PubChem CID171664173
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid
SMILESCC1(C)c2cc(-c3ccc(C4NNNC4C(=O)O)cc3)ccc2C(=O)N1CC(F)(F)F
InChIInChI=1S/C21H21F3N4O3/c1-20(2)15-9-13(7-8-14(15)18(29)28(20)10-21(22,23)24)11-3-5-12(6-4-11)16-17(19(30)31)26-27-25-16/h3-9,16-17,25-27H,10H2,1-2H3,(H,30,31)
InChIKeyMSONTSLGAVGIKB-UHFFFAOYSA-N
XLogP2.71
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10112939, Example 101
CID 137529462
(3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid
CID 131636086
5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid
CID 168975803
3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide
CID 175247649
4-[2-[1-[[4-(Trifluoromethyl)phenyl]methyl]triazolidin-4-yl]ethyl]isoindole-1,3-dione
CID 176148698
US20240091200, Example 67
CID 171664123
US20240091200, Example 69
CID 171664125
US20240091200, Example 70
CID 171664126
US20240091200, Example 92
CID 171664143
US20240091200, Example 93
CID 171664144
US20240091200, Example 95
CID 171664146
US20240091200, Example 96
CID 171664147

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid (CID 171664173) is 5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid is CC1(C)c2cc(-c3ccc(C4NNNC4C(=O)O)cc3)ccc2C(=O)N1CC(F)(F)F.
What is the InChIKey of 5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid?
The InChIKey is MSONTSLGAVGIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-20(2)15-9-13(7-8-14(15)18(29)28(20)10-21(22,23)24)11-3-5-12(6-4-11)16-17(19(30)31)26-27-25-16/h3-9,16-17,25-27H,10H2,1-2H3,(H,30,31).
What are the key properties of 5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid?
5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid has a molecular weight of 434.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3,3-dimethyl-1-oxo-2-(2,2,2-trifluoroethyl)isoindol-5-yl]phenyl]triazolidine-4-carboxylic acid is sourced from PubChem (CID 171664173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).