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

C20H16F3N3O2 — CID 118307565

IUPAC2-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(C(=O)O)c2C)c1
InChIInChI=1S/C20H16F3N3O2/c1-11-8-13(15-4-3-5-16(12(15)2)18(27)28)10-14(9-11)25-19-24-7-6-17(26-19)20(21,22)23/h3-10H,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyDDGMXDZEZSFIQE-UHFFFAOYSA-N
MW387.36 g/mol
LogP5.22
Rot. Bonds4

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

2-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307565) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307565
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name2-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(C(=O)O)c2C)c1
InChIInChI=1S/C20H16F3N3O2/c1-11-8-13(15-4-3-5-16(12(15)2)18(27)28)10-14(9-11)25-19-24-7-6-17(26-19)20(21,22)23/h3-10H,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyDDGMXDZEZSFIQE-UHFFFAOYSA-N
XLogP5.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307565) is 2-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(C(=O)O)c2C)c1.
What is the InChIKey of 2-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is DDGMXDZEZSFIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-11-8-13(15-4-3-5-16(12(15)2)18(27)28)10-14(9-11)25-19-24-7-6-17(26-19)20(21,22)23/h3-10H,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 387.36 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).