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

C27H22F3N3O4 — CID 118307632

IUPAC2-[(2-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCOc1ccccc1COc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1C(=O)O
InChIInChI=1S/C27H22F3N3O4/c1-16-11-19(13-20(12-16)32-26-31-10-9-24(33-26)27(28,29)30)17-7-8-23(21(14-17)25(34)35)37-15-18-5-3-4-6-22(18)36-2/h3-14H,15H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKeyGJNROGJSHAJQEC-UHFFFAOYSA-N
MW509.48 g/mol
LogP6.50
Rot. Bonds8

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

2-[(2-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307632) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307632
Molecular FormulaC27H22F3N3O4
Molecular Weight509.48 g/mol
Exact Mass509.16
IUPAC Name2-[(2-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCOc1ccccc1COc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1C(=O)O
InChIInChI=1S/C27H22F3N3O4/c1-16-11-19(13-20(12-16)32-26-31-10-9-24(33-26)27(28,29)30)17-7-8-23(21(14-17)25(34)35)37-15-18-5-3-4-6-22(18)36-2/h3-14H,15H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKeyGJNROGJSHAJQEC-UHFFFAOYSA-N
XLogP6.50
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-[(2-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307632) is 2-[(2-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-[(2-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-[(2-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is COc1ccccc1COc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1C(=O)O.
What is the InChIKey of 2-[(2-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is GJNROGJSHAJQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4/c1-16-11-19(13-20(12-16)32-26-31-10-9-24(33-26)27(28,29)30)17-7-8-23(21(14-17)25(34)35)37-15-18-5-3-4-6-22(18)36-2/h3-14H,15H2,1-2H3,(H,34,35)(H,31,32,33).
What are the key properties of 2-[(2-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-[(2-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 509.48 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).