2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid

C28H24FN3O5 — CID 127038577

IUPAC2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)cc1F
InChIInChI=1S/C28H24FN3O5/c1-16-5-7-18(14-23(16)29)30-25(33)22-15-19(8-10-24(22)31-11-3-2-4-12-31)32-26(34)20-9-6-17(28(36)37)13-21(20)27(32)35/h5-10,13-15H,2-4,11-12H2,1H3,(H,30,33)(H,36,37)
InChIKeyLCYQAGTWSCJDTB-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.88
Rot. Bonds5

About 2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 127038577) has the molecular formula C28H24FN3O5 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID127038577
Molecular FormulaC28H24FN3O5
Molecular Weight501.51 g/mol
Exact Mass501.17
IUPAC Name2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)cc1F
InChIInChI=1S/C28H24FN3O5/c1-16-5-7-18(14-23(16)29)30-25(33)22-15-19(8-10-24(22)31-11-3-2-4-12-31)32-26(34)20-9-6-17(28(36)37)13-21(20)27(32)35/h5-10,13-15H,2-4,11-12H2,1H3,(H,30,33)(H,36,37)
InChIKeyLCYQAGTWSCJDTB-UHFFFAOYSA-N
XLogP4.88
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 127038577) is 2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid is Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)cc1F.
What is the InChIKey of 2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is LCYQAGTWSCJDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5/c1-16-5-7-18(14-23(16)29)30-25(33)22-15-19(8-10-24(22)31-11-3-2-4-12-31)32-26(34)20-9-6-17(28(36)37)13-21(20)27(32)35/h5-10,13-15H,2-4,11-12H2,1H3,(H,30,33)(H,36,37).
What are the key properties of 2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 501.51 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-fluoro-4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 127038577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).