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

C25H19F3N4O3 — CID 118307572

IUPAC5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-2-ylmethoxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCc3ccccn3)c(C(=O)O)c2)c1
InChIInChI=1S/C25H19F3N4O3/c1-15-10-17(12-19(11-15)31-24-30-9-7-22(32-24)25(26,27)28)16-5-6-21(20(13-16)23(33)34)35-14-18-4-2-3-8-29-18/h2-13H,14H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyIVRFJHMZWXWOST-UHFFFAOYSA-N
MW480.45 g/mol
LogP5.89
Rot. Bonds7

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

5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-2-ylmethoxy)benzoic acid (PubChem CID 118307572) has the molecular formula C25H19F3N4O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-2-ylmethoxy)benzoic acid
PubChem CID118307572
Molecular FormulaC25H19F3N4O3
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-2-ylmethoxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCc3ccccn3)c(C(=O)O)c2)c1
InChIInChI=1S/C25H19F3N4O3/c1-15-10-17(12-19(11-15)31-24-30-9-7-22(32-24)25(26,27)28)16-5-6-21(20(13-16)23(33)34)35-14-18-4-2-3-8-29-18/h2-13H,14H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyIVRFJHMZWXWOST-UHFFFAOYSA-N
XLogP5.89
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 55.89
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-(pyridin-2-ylmethoxy)benzoic acid?
The IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-2-ylmethoxy)benzoic acid (CID 118307572) is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-2-ylmethoxy)benzoic acid?
The canonical SMILES for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-2-ylmethoxy)benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCc3ccccn3)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-2-ylmethoxy)benzoic acid?
The InChIKey is IVRFJHMZWXWOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3/c1-15-10-17(12-19(11-15)31-24-30-9-7-22(32-24)25(26,27)28)16-5-6-21(20(13-16)23(33)34)35-14-18-4-2-3-8-29-18/h2-13H,14H2,1H3,(H,33,34)(H,30,31,32).
What are the key properties of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-2-ylmethoxy)benzoic acid?
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-2-ylmethoxy)benzoic acid has a molecular weight of 480.45 g/mol, XLogP of 5.89, 7 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-(pyridin-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 118307572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).