2-[[5-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline

C29H25FN4 — CID 72545332

IUPAC2-[[5-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline
SMILESNc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(F)c(-c2ccccc2)c1
InChIInChI=1S/C29H25FN4/c30-28-14-13-25(16-27(28)22-9-5-2-6-10-22)33-18-26-17-32-20-34(26)19-24-12-11-23(15-29(24)31)21-7-3-1-4-8-21/h1-17,20,33H,18-19,31H2
InChIKeyUAVDTYVNLUIZCY-UHFFFAOYSA-N
MW448.55 g/mol
LogP6.60
Rot. Bonds7

About 2-[[5-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline

2-[[5-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline (PubChem CID 72545332) has the molecular formula C29H25FN4 and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[[5-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline.

Molecular Properties

Compound Name2-[[5-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline
PubChem CID72545332
Molecular FormulaC29H25FN4
Molecular Weight448.55 g/mol
Exact Mass448.21
IUPAC Name2-[[5-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline
SMILESNc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(F)c(-c2ccccc2)c1
InChIInChI=1S/C29H25FN4/c30-28-14-13-25(16-27(28)22-9-5-2-6-10-22)33-18-26-17-32-20-34(26)19-24-12-11-23(15-29(24)31)21-7-3-1-4-8-21/h1-17,20,33H,18-19,31H2
InChIKeyUAVDTYVNLUIZCY-UHFFFAOYSA-N
XLogP6.60
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 56.60
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-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline?
The IUPAC name of 2-[[5-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline (CID 72545332) is 2-[[5-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline.
What is the SMILES notation for 2-[[5-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline?
The canonical SMILES for 2-[[5-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline is Nc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(F)c(-c2ccccc2)c1.
What is the InChIKey of 2-[[5-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline?
The InChIKey is UAVDTYVNLUIZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4/c30-28-14-13-25(16-27(28)22-9-5-2-6-10-22)33-18-26-17-32-20-34(26)19-24-12-11-23(15-29(24)31)21-7-3-1-4-8-21/h1-17,20,33H,18-19,31H2.
What are the key properties of 2-[[5-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline?
2-[[5-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline has a molecular weight of 448.55 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoro-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline is sourced from PubChem (CID 72545332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).