2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine

C39H24F4N4 — CID 138555755

IUPAC2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine
SMILESFc1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C39H24F4N4/c40-36-30(37-44-32(25-13-5-1-6-14-25)23-33(45-37)26-15-7-2-8-16-26)21-29(39(41,42)43)22-31(36)38-46-34(27-17-9-3-10-18-27)24-35(47-38)28-19-11-4-12-20-28/h1-24H
InChIKeyYKIQLBSZOLXYFP-UHFFFAOYSA-N
MW624.64 g/mol
LogP10.43
Rot. Bonds6

About 2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine

2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 138555755) has the molecular formula C39H24F4N4 and a molecular weight of 624.64 g/mol. Its IUPAC name is 2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine
PubChem CID138555755
Molecular FormulaC39H24F4N4
Molecular Weight624.64 g/mol
Exact Mass624.19
IUPAC Name2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine
SMILESFc1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C39H24F4N4/c40-36-30(37-44-32(25-13-5-1-6-14-25)23-33(45-37)26-15-7-2-8-16-26)21-29(39(41,42)43)22-31(36)38-46-34(27-17-9-3-10-18-27)24-35(47-38)28-19-11-4-12-20-28/h1-24H
InChIKeyYKIQLBSZOLXYFP-UHFFFAOYSA-N
XLogP10.43
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine (CID 138555755) is 2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine is Fc1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is YKIQLBSZOLXYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F4N4/c40-36-30(37-44-32(25-13-5-1-6-14-25)23-33(45-37)26-15-7-2-8-16-26)21-29(39(41,42)43)22-31(36)38-46-34(27-17-9-3-10-18-27)24-35(47-38)28-19-11-4-12-20-28/h1-24H.
What are the key properties of 2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine?
2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 624.64 g/mol, XLogP of 10.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 138555755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).