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

C20H16F3N3O3 — CID 73294804

IUPAC2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCOc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1C(=O)O
InChIInChI=1S/C20H16F3N3O3/c1-11-7-13(12-3-4-16(29-2)15(10-12)18(27)28)9-14(8-11)25-19-24-6-5-17(26-19)20(21,22)23/h3-10H,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyFXAJQVRCKWLLML-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.92
Rot. Bonds5

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

2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 73294804) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID73294804
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCOc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1C(=O)O
InChIInChI=1S/C20H16F3N3O3/c1-11-7-13(12-3-4-16(29-2)15(10-12)18(27)28)9-14(8-11)25-19-24-6-5-17(26-19)20(21,22)23/h3-10H,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyFXAJQVRCKWLLML-UHFFFAOYSA-N
XLogP4.92
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 73294804) is 2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is COc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is FXAJQVRCKWLLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-11-7-13(12-3-4-16(29-2)15(10-12)18(27)28)9-14(8-11)25-19-24-6-5-17(26-19)20(21,22)23/h3-10H,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 403.36 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 73294804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).