N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline

C30H26F2N4 — CID 72545335

IUPACN-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline
SMILESCc1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2N)cc1-c1c(F)cccc1F
InChIInChI=1S/C30H26F2N4/c1-20-10-13-24(15-26(20)30-27(31)8-5-9-28(30)32)35-17-25-16-34-19-36(25)18-23-12-11-22(14-29(23)33)21-6-3-2-4-7-21/h2-16,19,35H,17-18,33H2,1H3
InChIKeyNVYOCVIXZJKZQI-UHFFFAOYSA-N
MW480.56 g/mol
LogP7.05
Rot. Bonds7

About N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline

N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline (PubChem CID 72545335) has the molecular formula C30H26F2N4 and a molecular weight of 480.56 g/mol. Its IUPAC name is N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline.

Molecular Properties

Compound NameN-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline
PubChem CID72545335
Molecular FormulaC30H26F2N4
Molecular Weight480.56 g/mol
Exact Mass480.21
IUPAC NameN-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline
SMILESCc1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2N)cc1-c1c(F)cccc1F
InChIInChI=1S/C30H26F2N4/c1-20-10-13-24(15-26(20)30-27(31)8-5-9-28(30)32)35-17-25-16-34-19-36(25)18-23-12-11-22(14-29(23)33)21-6-3-2-4-7-21/h2-16,19,35H,17-18,33H2,1H3
InChIKeyNVYOCVIXZJKZQI-UHFFFAOYSA-N
XLogP7.05
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 57.05
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 N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline?
The IUPAC name of N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline (CID 72545335) is N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline.
What is the SMILES notation for N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline?
The canonical SMILES for N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline is Cc1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2N)cc1-c1c(F)cccc1F.
What is the InChIKey of N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline?
The InChIKey is NVYOCVIXZJKZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4/c1-20-10-13-24(15-26(20)30-27(31)8-5-9-28(30)32)35-17-25-16-34-19-36(25)18-23-12-11-22(14-29(23)33)21-6-3-2-4-7-21/h2-16,19,35H,17-18,33H2,1H3.
What are the key properties of N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline?
N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline has a molecular weight of 480.56 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-(2,6-difluorophenyl)-4-methylaniline is sourced from PubChem (CID 72545335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).