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

C25H18F3N3O2 — CID 73295314

IUPAC5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(-c3ccccc3)c(C(=O)O)c2)c1
InChIInChI=1S/C25H18F3N3O2/c1-15-11-18(13-19(12-15)30-24-29-10-9-22(31-24)25(26,27)28)17-7-8-20(21(14-17)23(32)33)16-5-3-2-4-6-16/h2-14H,1H3,(H,32,33)(H,29,30,31)
InChIKeyNTRVANHJYFIKHK-UHFFFAOYSA-N
MW449.43 g/mol
LogP6.58
Rot. Bonds5

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

5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid (PubChem CID 73295314) has the molecular formula C25H18F3N3O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid.

Molecular Properties

Compound Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid
PubChem CID73295314
Molecular FormulaC25H18F3N3O2
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(-c3ccccc3)c(C(=O)O)c2)c1
InChIInChI=1S/C25H18F3N3O2/c1-15-11-18(13-19(12-15)30-24-29-10-9-22(31-24)25(26,27)28)17-7-8-20(21(14-17)23(32)33)16-5-3-2-4-6-16/h2-14H,1H3,(H,32,33)(H,29,30,31)
InChIKeyNTRVANHJYFIKHK-UHFFFAOYSA-N
XLogP6.58
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid?
The IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid (CID 73295314) is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid.
What is the SMILES notation for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid?
The canonical SMILES for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(-c3ccccc3)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid?
The InChIKey is NTRVANHJYFIKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2/c1-15-11-18(13-19(12-15)30-24-29-10-9-22(31-24)25(26,27)28)17-7-8-20(21(14-17)23(32)33)16-5-3-2-4-6-16/h2-14H,1H3,(H,32,33)(H,29,30,31).
What are the key properties of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid?
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid has a molecular weight of 449.43 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid is sourced from PubChem (CID 73295314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).