2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline

C24H22ClFN4 — CID 72544427

IUPAC2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline
SMILESCc1ncc(CNc2ccc(F)c(Cl)c2)n1Cc1ccc(-c2ccccc2)cc1N
InChIInChI=1S/C24H22ClFN4/c1-16-28-13-21(14-29-20-9-10-23(26)22(25)12-20)30(16)15-19-8-7-18(11-24(19)27)17-5-3-2-4-6-17/h2-13,29H,14-15,27H2,1H3
InChIKeyABPNGLDAIRCTPT-UHFFFAOYSA-N
MW420.92 g/mol
LogP5.89
Rot. Bonds6

About 2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline

2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline (PubChem CID 72544427) has the molecular formula C24H22ClFN4 and a molecular weight of 420.92 g/mol. Its IUPAC name is 2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline.

Molecular Properties

Compound Name2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline
PubChem CID72544427
Molecular FormulaC24H22ClFN4
Molecular Weight420.92 g/mol
Exact Mass420.15
IUPAC Name2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline
SMILESCc1ncc(CNc2ccc(F)c(Cl)c2)n1Cc1ccc(-c2ccccc2)cc1N
InChIInChI=1S/C24H22ClFN4/c1-16-28-13-21(14-29-20-9-10-23(26)22(25)12-20)30(16)15-19-8-7-18(11-24(19)27)17-5-3-2-4-6-17/h2-13,29H,14-15,27H2,1H3
InChIKeyABPNGLDAIRCTPT-UHFFFAOYSA-N
XLogP5.89
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.92
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline?
The IUPAC name of 2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline (CID 72544427) is 2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline.
What is the SMILES notation for 2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline?
The canonical SMILES for 2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline is Cc1ncc(CNc2ccc(F)c(Cl)c2)n1Cc1ccc(-c2ccccc2)cc1N.
What is the InChIKey of 2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline?
The InChIKey is ABPNGLDAIRCTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4/c1-16-28-13-21(14-29-20-9-10-23(26)22(25)12-20)30(16)15-19-8-7-18(11-24(19)27)17-5-3-2-4-6-17/h2-13,29H,14-15,27H2,1H3.
What are the key properties of 2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline?
2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline has a molecular weight of 420.92 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-chloro-4-fluoroanilino)methyl]-2-methylimidazol-1-yl]methyl]-5-phenylaniline is sourced from PubChem (CID 72544427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).