N-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide

C21H13ClFN3O3 — CID 2683544

IUPACN-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O
InChIInChI=1S/C21H13ClFN3O3/c22-14-2-4-18(17(23)10-14)25-19(27)13-1-3-15-16(9-13)21(29)26(20(15)28)11-12-5-7-24-8-6-12/h1-10H,11H2,(H,25,27)
InChIKeyOGBKDQFMWRYASB-UHFFFAOYSA-N
MW409.80 g/mol
LogP3.92
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide

N-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide (PubChem CID 2683544) has the molecular formula C21H13ClFN3O3 and a molecular weight of 409.80 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
PubChem CID2683544
Molecular FormulaC21H13ClFN3O3
Molecular Weight409.80 g/mol
Exact Mass409.06
IUPAC NameN-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O
InChIInChI=1S/C21H13ClFN3O3/c22-14-2-4-18(17(23)10-14)25-19(27)13-1-3-15-16(9-13)21(29)26(20(15)28)11-12-5-7-24-8-6-12/h1-10H,11H2,(H,25,27)
InChIKeyOGBKDQFMWRYASB-UHFFFAOYSA-N
XLogP3.92
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide (CID 2683544) is N-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide is O=C(Nc1ccc(Cl)cc1F)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
The InChIKey is OGBKDQFMWRYASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN3O3/c22-14-2-4-18(17(23)10-14)25-19(27)13-1-3-15-16(9-13)21(29)26(20(15)28)11-12-5-7-24-8-6-12/h1-10H,11H2,(H,25,27).
What are the key properties of N-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
N-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide has a molecular weight of 409.80 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 2683544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).