2-[[5-[[3-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline

C29H23F3N4 — CID 72545104

IUPAC2-[[5-[[3-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline
SMILESNc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(F)c(-c2c(F)cccc2F)c1
InChIInChI=1S/C29H23F3N4/c30-25-12-11-22(14-24(25)29-26(31)7-4-8-27(29)32)35-16-23-15-34-18-36(23)17-21-10-9-20(13-28(21)33)19-5-2-1-3-6-19/h1-15,18,35H,16-17,33H2
InChIKeyACIPTHDGNZUZSD-UHFFFAOYSA-N
MW484.53 g/mol
LogP6.88
Rot. Bonds7

About 2-[[5-[[3-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline

2-[[5-[[3-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline (PubChem CID 72545104) has the molecular formula C29H23F3N4 and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-[[5-[[3-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline.

Molecular Properties

Compound Name2-[[5-[[3-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline
PubChem CID72545104
Molecular FormulaC29H23F3N4
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Name2-[[5-[[3-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline
SMILESNc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(F)c(-c2c(F)cccc2F)c1
InChIInChI=1S/C29H23F3N4/c30-25-12-11-22(14-24(25)29-26(31)7-4-8-27(29)32)35-16-23-15-34-18-36(23)17-21-10-9-20(13-28(21)33)19-5-2-1-3-6-19/h1-15,18,35H,16-17,33H2
InChIKeyACIPTHDGNZUZSD-UHFFFAOYSA-N
XLogP6.88
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 56.88
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-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline?
The IUPAC name of 2-[[5-[[3-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline (CID 72545104) is 2-[[5-[[3-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline.
What is the SMILES notation for 2-[[5-[[3-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline?
The canonical SMILES for 2-[[5-[[3-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline is Nc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(F)c(-c2c(F)cccc2F)c1.
What is the InChIKey of 2-[[5-[[3-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline?
The InChIKey is ACIPTHDGNZUZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4/c30-25-12-11-22(14-24(25)29-26(31)7-4-8-27(29)32)35-16-23-15-34-18-36(23)17-21-10-9-20(13-28(21)33)19-5-2-1-3-6-19/h1-15,18,35H,16-17,33H2.
What are the key properties of 2-[[5-[[3-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline?
2-[[5-[[3-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline has a molecular weight of 484.53 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-(2,6-difluorophenyl)-4-fluoroanilino]methyl]imidazol-1-yl]methyl]-5-phenylaniline is sourced from PubChem (CID 72545104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).