3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

C23H17ClFN3O2 — CID 110586143

IUPAC3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1NC1=C(c2ccc(F)cc2)C(=O)N(Cc2ccccn2)C1=O
InChIInChI=1S/C23H17ClFN3O2/c1-14-5-8-16(24)12-19(14)27-21-20(15-6-9-17(25)10-7-15)22(29)28(23(21)30)13-18-4-2-3-11-26-18/h2-12,27H,13H2,1H3
InChIKeyKJIGPOKSTXGOMI-UHFFFAOYSA-N
MW421.86 g/mol
LogP4.57
Rot. Bonds5

About 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110586143) has the molecular formula C23H17ClFN3O2 and a molecular weight of 421.86 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110586143
Molecular FormulaC23H17ClFN3O2
Molecular Weight421.86 g/mol
Exact Mass421.10
IUPAC Name3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1NC1=C(c2ccc(F)cc2)C(=O)N(Cc2ccccn2)C1=O
InChIInChI=1S/C23H17ClFN3O2/c1-14-5-8-16(24)12-19(14)27-21-20(15-6-9-17(25)10-7-15)22(29)28(23(21)30)13-18-4-2-3-11-26-18/h2-12,27H,13H2,1H3
InChIKeyKJIGPOKSTXGOMI-UHFFFAOYSA-N
XLogP4.57
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110599148
1-benzyl-3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)pyrrole-2,5-dione
CID 110599221
3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594305
3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110586146
3-(5-chloro-2-methylanilino)-1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585934
3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586368
3-(5-chloro-2-methylanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600445
3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110594381
1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586090
3-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594709
3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587578
3-(5-chloro-2-methylanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592636

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (CID 110586143) is 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is Cc1ccc(Cl)cc1NC1=C(c2ccc(F)cc2)C(=O)N(Cc2ccccn2)C1=O.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is KJIGPOKSTXGOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O2/c1-14-5-8-16(24)12-19(14)27-21-20(15-6-9-17(25)10-7-15)22(29)28(23(21)30)13-18-4-2-3-11-26-18/h2-12,27H,13H2,1H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 421.86 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).