2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile

C19H16Cl3N3O — CID 143704449

IUPAC2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2cc(Cl)ccc2Cl)C2CCN(C=O)C2)cc1Cl
InChIInChI=1S/C19H16Cl3N3O/c20-15-2-4-18(21)14(7-15)10-25(17-5-6-24(11-17)12-26)16-3-1-13(9-23)19(22)8-16/h1-4,7-8,12,17H,5-6,10-11H2
InChIKeyFZLXCWUVFCNCLL-UHFFFAOYSA-N
MW408.72 g/mol
LogP4.76
Rot. Bonds5

About 2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile

2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile (PubChem CID 143704449) has the molecular formula C19H16Cl3N3O and a molecular weight of 408.72 g/mol. Its IUPAC name is 2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile
PubChem CID143704449
Molecular FormulaC19H16Cl3N3O
Molecular Weight408.72 g/mol
Exact Mass407.04
IUPAC Name2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2cc(Cl)ccc2Cl)C2CCN(C=O)C2)cc1Cl
InChIInChI=1S/C19H16Cl3N3O/c20-15-2-4-18(21)14(7-15)10-25(17-5-6-24(11-17)12-26)16-3-1-13(9-23)19(22)8-16/h1-4,7-8,12,17H,5-6,10-11H2
InChIKeyFZLXCWUVFCNCLL-UHFFFAOYSA-N
XLogP4.76
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.72
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile (CID 143704449) is 2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile is N#Cc1ccc(N(Cc2cc(Cl)ccc2Cl)C2CCN(C=O)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is FZLXCWUVFCNCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N3O/c20-15-2-4-18(21)14(7-15)10-25(17-5-6-24(11-17)12-26)16-3-1-13(9-23)19(22)8-16/h1-4,7-8,12,17H,5-6,10-11H2.
What are the key properties of 2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile?
2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 408.72 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 143704449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).