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

C25H25F3N4O4 — CID 118307526

IUPAC5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-morpholin-4-ylethoxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCN3CCOCC3)c(C(=O)O)c2)c1
InChIInChI=1S/C25H25F3N4O4/c1-16-12-18(14-19(13-16)30-24-29-5-4-22(31-24)25(26,27)28)17-2-3-21(20(15-17)23(33)34)36-11-8-32-6-9-35-10-7-32/h2-5,12-15H,6-11H2,1H3,(H,33,34)(H,29,30,31)
InChIKeyKFKOZAWJKRDBDQ-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.62
Rot. Bonds8

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

5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-morpholin-4-ylethoxy)benzoic acid (PubChem CID 118307526) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-morpholin-4-ylethoxy)benzoic acid.

Molecular Properties

Compound Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-morpholin-4-ylethoxy)benzoic acid
PubChem CID118307526
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-morpholin-4-ylethoxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCN3CCOCC3)c(C(=O)O)c2)c1
InChIInChI=1S/C25H25F3N4O4/c1-16-12-18(14-19(13-16)30-24-29-5-4-22(31-24)25(26,27)28)17-2-3-21(20(15-17)23(33)34)36-11-8-32-6-9-35-10-7-32/h2-5,12-15H,6-11H2,1H3,(H,33,34)(H,29,30,31)
InChIKeyKFKOZAWJKRDBDQ-UHFFFAOYSA-N
XLogP4.62
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(2-morpholin-4-ylethoxy)benzoic acid?
The IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-morpholin-4-ylethoxy)benzoic acid (CID 118307526) is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-morpholin-4-ylethoxy)benzoic acid.
What is the SMILES notation for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-morpholin-4-ylethoxy)benzoic acid?
The canonical SMILES for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-morpholin-4-ylethoxy)benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCN3CCOCC3)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-morpholin-4-ylethoxy)benzoic acid?
The InChIKey is KFKOZAWJKRDBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-16-12-18(14-19(13-16)30-24-29-5-4-22(31-24)25(26,27)28)17-2-3-21(20(15-17)23(33)34)36-11-8-32-6-9-35-10-7-32/h2-5,12-15H,6-11H2,1H3,(H,33,34)(H,29,30,31).
What are the key properties of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-morpholin-4-ylethoxy)benzoic acid?
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-morpholin-4-ylethoxy)benzoic acid has a molecular weight of 502.49 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-morpholin-4-ylethoxy)benzoic acid is sourced from PubChem (CID 118307526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).