5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid

C24H22F4N2O5 — CID 168975803

IUPAC5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CF)N1Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C24H22F4N2O5/c1-2-19(22(34)29-18(10-21(32)33)20(31)11-25)30-12-15-4-3-14(9-17(15)23(30)35)13-5-7-16(8-6-13)24(26,27)28/h3-9,18-19H,2,10-12H2,1H3,(H,29,34)(H,32,33)
InChIKeyXSBHJXIVYDRXFK-UHFFFAOYSA-N
MW494.44 g/mol
LogP3.60
Rot. Bonds9

About 5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid

5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid (PubChem CID 168975803) has the molecular formula C24H22F4N2O5 and a molecular weight of 494.44 g/mol. Its IUPAC name is 5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid
PubChem CID168975803
Molecular FormulaC24H22F4N2O5
Molecular Weight494.44 g/mol
Exact Mass494.15
IUPAC Name5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CF)N1Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C24H22F4N2O5/c1-2-19(22(34)29-18(10-21(32)33)20(31)11-25)30-12-15-4-3-14(9-17(15)23(30)35)13-5-7-16(8-6-13)24(26,27)28/h3-9,18-19H,2,10-12H2,1H3,(H,29,34)(H,32,33)
InChIKeyXSBHJXIVYDRXFK-UHFFFAOYSA-N
XLogP3.60
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid?
The IUPAC name of 5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid (CID 168975803) is 5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid.
What is the SMILES notation for 5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid?
The canonical SMILES for 5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid is CCC(C(=O)NC(CC(=O)O)C(=O)CF)N1Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1=O.
What is the InChIKey of 5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid?
The InChIKey is XSBHJXIVYDRXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O5/c1-2-19(22(34)29-18(10-21(32)33)20(31)11-25)30-12-15-4-3-14(9-17(15)23(30)35)13-5-7-16(8-6-13)24(26,27)28/h3-9,18-19H,2,10-12H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid?
5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid has a molecular weight of 494.44 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-oxo-3-[2-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]butanoylamino]pentanoic acid is sourced from PubChem (CID 168975803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).