5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid

C20H15F3N2O2 — CID 58415835

IUPAC5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid
SMILESCc1ccc(Cc2cnc(-c3ccccc3C(F)(F)F)nc2)c(C(=O)O)c1
InChIInChI=1S/C20H15F3N2O2/c1-12-6-7-14(16(8-12)19(26)27)9-13-10-24-18(25-11-13)15-4-2-3-5-17(15)20(21,22)23/h2-8,10-11H,9H2,1H3,(H,26,27)
InChIKeyXIFLOMXUCHNBTO-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.76
Rot. Bonds4

About 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid

5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid (PubChem CID 58415835) has the molecular formula C20H15F3N2O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid
PubChem CID58415835
Molecular FormulaC20H15F3N2O2
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid
SMILESCc1ccc(Cc2cnc(-c3ccccc3C(F)(F)F)nc2)c(C(=O)O)c1
InChIInChI=1S/C20H15F3N2O2/c1-12-6-7-14(16(8-12)19(26)27)9-13-10-24-18(25-11-13)15-4-2-3-5-17(15)20(21,22)23/h2-8,10-11H,9H2,1H3,(H,26,27)
InChIKeyXIFLOMXUCHNBTO-UHFFFAOYSA-N
XLogP4.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(5-Heptylpyrimidin-2-yl)benzoic acid
CID 13765519
4-(Pyrimidin-2-yl)benzoic acid
CID 1514324
3-(Pyrimidin-2-yl)benzoic acid
CID 22317373
4-[2-(Phenylamino)-4-pyrimidinyl]benzoic acid
CID 44453852
4-[6-Amino-5-(4-methylphenyl)-3-pyridinyl]benzoic acid
CID 162646873
4-[6-Amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid
CID 162647383
4-[6-Amino-5-(4-fluorophenyl)-3-pyridinyl]benzoic acid
CID 162657210
4-(6-Amino-5-phenyl-3-pyridinyl)benzoic acid
CID 162669494
4-[6-Amino-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzoic acid
CID 162669775
4-(2-Aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid
CID 164612452
4-(2-Anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid
CID 164614684
2-Cyclopentyl-4-pyrimidin-4-ylbenzoic acid
CID 164626365

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid?
The IUPAC name of 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid (CID 58415835) is 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid?
The canonical SMILES for 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid is Cc1ccc(Cc2cnc(-c3ccccc3C(F)(F)F)nc2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid?
The InChIKey is XIFLOMXUCHNBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2/c1-12-6-7-14(16(8-12)19(26)27)9-13-10-24-18(25-11-13)15-4-2-3-5-17(15)20(21,22)23/h2-8,10-11H,9H2,1H3,(H,26,27).
What are the key properties of 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid?
5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid has a molecular weight of 372.35 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 58415835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).