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

C26H20F3N3O3 — CID 73297231

IUPAC5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCc3ccccc3)c(C(=O)O)c2)c1
InChIInChI=1S/C26H20F3N3O3/c1-16-11-19(13-20(12-16)31-25-30-10-9-23(32-25)26(27,28)29)18-7-8-22(21(14-18)24(33)34)35-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyOXZJSSPBUVENME-UHFFFAOYSA-N
MW479.46 g/mol
LogP6.49
Rot. Bonds7

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

5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid (PubChem CID 73297231) has the molecular formula C26H20F3N3O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid
PubChem CID73297231
Molecular FormulaC26H20F3N3O3
Molecular Weight479.46 g/mol
Exact Mass479.15
IUPAC Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCc3ccccc3)c(C(=O)O)c2)c1
InChIInChI=1S/C26H20F3N3O3/c1-16-11-19(13-20(12-16)31-25-30-10-9-23(32-25)26(27,28)29)18-7-8-22(21(14-18)24(33)34)35-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyOXZJSSPBUVENME-UHFFFAOYSA-N
XLogP6.49
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid 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 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid?
The IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid (CID 73297231) is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCc3ccccc3)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid?
The InChIKey is OXZJSSPBUVENME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3/c1-16-11-19(13-20(12-16)31-25-30-10-9-23(32-25)26(27,28)29)18-7-8-22(21(14-18)24(33)34)35-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,33,34)(H,30,31,32).
What are the key properties of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid?
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid has a molecular weight of 479.46 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 73297231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).