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

C20H13F6N3O3 — CID 118307644

IUPAC3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethoxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cc(C(=O)O)ccc2OC(F)(F)F)c1
InChIInChI=1S/C20H13F6N3O3/c1-10-6-12(14-9-11(17(30)31)2-3-15(14)32-20(24,25)26)8-13(7-10)28-18-27-5-4-16(29-18)19(21,22)23/h2-9H,1H3,(H,30,31)(H,27,28,29)
InChIKeyGFCMDSDFNANFSL-UHFFFAOYSA-N
MW457.33 g/mol
LogP5.81
Rot. Bonds5

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

3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethoxy)benzoic acid (PubChem CID 118307644) has the molecular formula C20H13F6N3O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethoxy)benzoic acid
PubChem CID118307644
Molecular FormulaC20H13F6N3O3
Molecular Weight457.33 g/mol
Exact Mass457.09
IUPAC Name3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethoxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cc(C(=O)O)ccc2OC(F)(F)F)c1
InChIInChI=1S/C20H13F6N3O3/c1-10-6-12(14-9-11(17(30)31)2-3-15(14)32-20(24,25)26)8-13(7-10)28-18-27-5-4-16(29-18)19(21,22)23/h2-9H,1H3,(H,30,31)(H,27,28,29)
InChIKeyGFCMDSDFNANFSL-UHFFFAOYSA-N
XLogP5.81
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.33
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethoxy)benzoic acid (CID 118307644) is 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethoxy)benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cc(C(=O)O)ccc2OC(F)(F)F)c1.
What is the InChIKey of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethoxy)benzoic acid?
The InChIKey is GFCMDSDFNANFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N3O3/c1-10-6-12(14-9-11(17(30)31)2-3-15(14)32-20(24,25)26)8-13(7-10)28-18-27-5-4-16(29-18)19(21,22)23/h2-9H,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethoxy)benzoic acid?
3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethoxy)benzoic acid has a molecular weight of 457.33 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 118307644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).