N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide

C25H20ClFN2O3 — CID 30278839

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N(C)Cc4c(F)cccc4Cl)cc3C2=O)c1
InChIInChI=1S/C25H20ClFN2O3/c1-14-7-8-15(2)22(11-14)29-24(31)17-10-9-16(12-18(17)25(29)32)23(30)28(3)13-19-20(26)5-4-6-21(19)27/h4-12H,13H2,1-3H3
InChIKeyPFIZMXGVAYXBEW-UHFFFAOYSA-N
MW450.90 g/mol
LogP5.17
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 30278839) has the molecular formula C25H20ClFN2O3 and a molecular weight of 450.90 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID30278839
Molecular FormulaC25H20ClFN2O3
Molecular Weight450.90 g/mol
Exact Mass450.11
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N(C)Cc4c(F)cccc4Cl)cc3C2=O)c1
InChIInChI=1S/C25H20ClFN2O3/c1-14-7-8-15(2)22(11-14)29-24(31)17-10-9-16(12-18(17)25(29)32)23(30)28(3)13-19-20(26)5-4-6-21(19)27/h4-12H,13H2,1-3H3
InChIKeyPFIZMXGVAYXBEW-UHFFFAOYSA-N
XLogP5.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide (CID 30278839) is N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N(C)Cc4c(F)cccc4Cl)cc3C2=O)c1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is PFIZMXGVAYXBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O3/c1-14-7-8-15(2)22(11-14)29-24(31)17-10-9-16(12-18(17)25(29)32)23(30)28(3)13-19-20(26)5-4-6-21(19)27/h4-12H,13H2,1-3H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 450.90 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-dimethylphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 30278839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).