2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C24H16F3N3O2 — CID 118307663

IUPAC2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)ccc1-c1ccccc1
InChIInChI=1S/C24H16F3N3O2/c25-24(26,27)21-11-12-28-23(30-21)29-18-8-4-7-16(13-18)17-9-10-19(20(14-17)22(31)32)15-5-2-1-3-6-15/h1-14H,(H,31,32)(H,28,29,30)
InChIKeyBRNASTLJRAPKFQ-UHFFFAOYSA-N
MW435.41 g/mol
LogP6.27
Rot. Bonds5

About 2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307663) has the molecular formula C24H16F3N3O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307663
Molecular FormulaC24H16F3N3O2
Molecular Weight435.41 g/mol
Exact Mass435.12
IUPAC Name2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)ccc1-c1ccccc1
InChIInChI=1S/C24H16F3N3O2/c25-24(26,27)21-11-12-28-23(30-21)29-18-8-4-7-16(13-18)17-9-10-19(20(14-17)22(31)32)15-5-2-1-3-6-15/h1-14H,(H,31,32)(H,28,29,30)
InChIKeyBRNASTLJRAPKFQ-UHFFFAOYSA-N
XLogP6.27
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307663) is 2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)ccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is BRNASTLJRAPKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O2/c25-24(26,27)21-11-12-28-23(30-21)29-18-8-4-7-16(13-18)17-9-10-19(20(14-17)22(31)32)15-5-2-1-3-6-15/h1-14H,(H,31,32)(H,28,29,30).
What are the key properties of 2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 435.41 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).