1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide

C28H16F6N4O3 — CID 78089287

IUPAC1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide
SMILESO=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O
InChIInChI=1S/C28H16F6N4O3/c29-27(30,31)17-9-6-15(7-10-17)22(23-20(28(32,33)34)4-3-13-36-23)37-24(39)16-8-11-18-19(14-16)26(41)38(25(18)40)21-5-1-2-12-35-21/h1-14,22H,(H,37,39)
InChIKeyGTWMFGTZKVNMMD-UHFFFAOYSA-N
MW570.45 g/mol
LogP5.83
Rot. Bonds5

About 1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide

1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide (PubChem CID 78089287) has the molecular formula C28H16F6N4O3 and a molecular weight of 570.45 g/mol. Its IUPAC name is 1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide
PubChem CID78089287
Molecular FormulaC28H16F6N4O3
Molecular Weight570.45 g/mol
Exact Mass570.11
IUPAC Name1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide
SMILESO=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O
InChIInChI=1S/C28H16F6N4O3/c29-27(30,31)17-9-6-15(7-10-17)22(23-20(28(32,33)34)4-3-13-36-23)37-24(39)16-8-11-18-19(14-16)26(41)38(25(18)40)21-5-1-2-12-35-21/h1-14,22H,(H,37,39)
InChIKeyGTWMFGTZKVNMMD-UHFFFAOYSA-N
XLogP5.83
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.45
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide?
The IUPAC name of 1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide (CID 78089287) is 1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide.
What is the SMILES notation for 1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide?
The canonical SMILES for 1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide is O=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O.
What is the InChIKey of 1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide?
The InChIKey is GTWMFGTZKVNMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F6N4O3/c29-27(30,31)17-9-6-15(7-10-17)22(23-20(28(32,33)34)4-3-13-36-23)37-24(39)16-8-11-18-19(14-16)26(41)38(25(18)40)21-5-1-2-12-35-21/h1-14,22H,(H,37,39).
What are the key properties of 1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide?
1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide has a molecular weight of 570.45 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide is sourced from PubChem (CID 78089287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).