5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid

C16H13F3N2O4 — CID 142791683

IUPAC5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)no2)cc2c1C(=O)N([C@@H](C)C(F)(F)F)C2
InChIInChI=1S/C16H13F3N2O4/c1-7-3-9(12-5-11(15(23)24)20-25-12)4-10-6-21(14(22)13(7)10)8(2)16(17,18)19/h3-5,8H,6H2,1-2H3,(H,23,24)/t8-/m0/s1
InChIKeyRRDJIAALZIXDCT-QMMMGPOBSA-N
MW354.28 g/mol
LogP3.25
Rot. Bonds3

About 5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid

5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid (PubChem CID 142791683) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is 5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid
PubChem CID142791683
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Name5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)no2)cc2c1C(=O)N([C@@H](C)C(F)(F)F)C2
InChIInChI=1S/C16H13F3N2O4/c1-7-3-9(12-5-11(15(23)24)20-25-12)4-10-6-21(14(22)13(7)10)8(2)16(17,18)19/h3-5,8H,6H2,1-2H3,(H,23,24)/t8-/m0/s1
InChIKeyRRDJIAALZIXDCT-QMMMGPOBSA-N
XLogP3.25
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-5-[3-(morpholine-4-carbonyl)-1,2-oxazol-5-yl]-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-1-one
CID 75068433
5-[2-(1-cyclopropylethyl)-7-methyl-1-oxo-3H-isoindol-5-yl]-N-methyl-1,2-oxazole-3-carboxamide
CID 67121002
2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one
CID 44556309
5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117433591
5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966306
5-[4-(difluoromethyl)-3-fluoro-5-methylphenyl]-1,2-oxazole-3-carboxylic acid
CID 117430484
5-[7-chloro-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-methyl-1,2-oxazole-3-carboxamide
CID 44556194
5-[3-chloro-5-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111243
7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one
CID 141369212
5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117467331
5-(3-carboxy-5-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117416540
5-(2,6-difluoro-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117350000

Frequently Asked Questions

What is the IUPAC name of 5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid (CID 142791683) is 5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid is Cc1cc(-c2cc(C(=O)O)no2)cc2c1C(=O)N([C@@H](C)C(F)(F)F)C2.
What is the InChIKey of 5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is RRDJIAALZIXDCT-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13F3N2O4/c1-7-3-9(12-5-11(15(23)24)20-25-12)4-10-6-21(14(22)13(7)10)8(2)16(17,18)19/h3-5,8H,6H2,1-2H3,(H,23,24)/t8-/m0/s1.
What are the key properties of 5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid?
5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 354.28 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-methyl-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 142791683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).