3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid

C27H23F3N2O4 — CID 67307754

IUPAC3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)cc2C1=O
InChIInChI=1S/C27H23F3N2O4/c1-15(2)23(26(35)36)32-14-19-4-3-18(13-22(19)25(32)34)16-7-11-21(12-8-16)31-24(33)17-5-9-20(10-6-17)27(28,29)30/h3-13,15,23H,14H2,1-2H3,(H,31,33)(H,35,36)
InChIKeyUAKKFOIEHLNJQA-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.69
Rot. Bonds6

About 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid

3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid (PubChem CID 67307754) has the molecular formula C27H23F3N2O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
PubChem CID67307754
Molecular FormulaC27H23F3N2O4
Molecular Weight496.49 g/mol
Exact Mass496.16
IUPAC Name3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)cc2C1=O
InChIInChI=1S/C27H23F3N2O4/c1-15(2)23(26(35)36)32-14-19-4-3-18(13-22(19)25(32)34)16-7-11-21(12-8-16)31-24(33)17-5-9-20(10-6-17)27(28,29)30/h3-13,15,23H,14H2,1-2H3,(H,31,33)(H,35,36)
InChIKeyUAKKFOIEHLNJQA-UHFFFAOYSA-N
XLogP5.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid?
The IUPAC name of 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid (CID 67307754) is 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid is CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)cc2C1=O.
What is the InChIKey of 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid?
The InChIKey is UAKKFOIEHLNJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4/c1-15(2)23(26(35)36)32-14-19-4-3-18(13-22(19)25(32)34)16-7-11-21(12-8-16)31-24(33)17-5-9-20(10-6-17)27(28,29)30/h3-13,15,23H,14H2,1-2H3,(H,31,33)(H,35,36).
What are the key properties of 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid?
3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid has a molecular weight of 496.49 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 67307754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).