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

C23H20F3N3O4 — CID 118307571

IUPAC5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxolan-3-yloxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OC3CCOC3)c(C(=O)O)c2)c1
InChIInChI=1S/C23H20F3N3O4/c1-13-8-15(10-16(9-13)28-22-27-6-4-20(29-22)23(24,25)26)14-2-3-19(18(11-14)21(30)31)33-17-5-7-32-12-17/h2-4,6,8-11,17H,5,7,12H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyFUNIUVBGNXCZQO-UHFFFAOYSA-N
MW459.42 g/mol
LogP5.08
Rot. Bonds6

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

5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxolan-3-yloxy)benzoic acid (PubChem CID 118307571) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxolan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxolan-3-yloxy)benzoic acid
PubChem CID118307571
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxolan-3-yloxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OC3CCOC3)c(C(=O)O)c2)c1
InChIInChI=1S/C23H20F3N3O4/c1-13-8-15(10-16(9-13)28-22-27-6-4-20(29-22)23(24,25)26)14-2-3-19(18(11-14)21(30)31)33-17-5-7-32-12-17/h2-4,6,8-11,17H,5,7,12H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyFUNIUVBGNXCZQO-UHFFFAOYSA-N
XLogP5.08
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxolan-3-yloxy)benzoic acid?
The IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxolan-3-yloxy)benzoic acid (CID 118307571) is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxolan-3-yloxy)benzoic acid.
What is the SMILES notation for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxolan-3-yloxy)benzoic acid?
The canonical SMILES for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxolan-3-yloxy)benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OC3CCOC3)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxolan-3-yloxy)benzoic acid?
The InChIKey is FUNIUVBGNXCZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-13-8-15(10-16(9-13)28-22-27-6-4-20(29-22)23(24,25)26)14-2-3-19(18(11-14)21(30)31)33-17-5-7-32-12-17/h2-4,6,8-11,17H,5,7,12H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxolan-3-yloxy)benzoic acid?
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxolan-3-yloxy)benzoic acid has a molecular weight of 459.42 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxolan-3-yloxy)benzoic acid is sourced from PubChem (CID 118307571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).