2-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid

C29H24F3N3O5 — CID 118561165

IUPAC2-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C29H24F3N3O5/c1-16-5-7-18(14-23(16)29(30,31)32)33-25(36)22-15-19(8-10-24(22)34-11-3-2-4-12-34)35-26(37)20-9-6-17(28(39)40)13-21(20)27(35)38/h5-10,13-15H,2-4,11-12H2,1H3,(H,33,36)(H,39,40)
InChIKeyXSARCXCURHCXJM-UHFFFAOYSA-N
MW551.52 g/mol
LogP5.76
Rot. Bonds5

About 2-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 118561165) has the molecular formula C29H24F3N3O5 and a molecular weight of 551.52 g/mol. Its IUPAC name is 2-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID118561165
Molecular FormulaC29H24F3N3O5
Molecular Weight551.52 g/mol
Exact Mass551.17
IUPAC Name2-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C29H24F3N3O5/c1-16-5-7-18(14-23(16)29(30,31)32)33-25(36)22-15-19(8-10-24(22)34-11-3-2-4-12-34)35-26(37)20-9-6-17(28(39)40)13-21(20)27(35)38/h5-10,13-15H,2-4,11-12H2,1H3,(H,33,36)(H,39,40)
InChIKeyXSARCXCURHCXJM-UHFFFAOYSA-N
XLogP5.76
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.52
LogP ≤ 55.76
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-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 118561165) is 2-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[[4-methyl-3-(trifluoromethyl)phenyl]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)cc1C(F)(F)F.
What is the InChIKey of 2-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is XSARCXCURHCXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O5/c1-16-5-7-18(14-23(16)29(30,31)32)33-25(36)22-15-19(8-10-24(22)34-11-3-2-4-12-34)35-26(37)20-9-6-17(28(39)40)13-21(20)27(35)38/h5-10,13-15H,2-4,11-12H2,1H3,(H,33,36)(H,39,40).
What are the key properties of 2-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 551.52 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 118561165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).