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

C23H22F3N3O5 — CID 118307593

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCOCCO)c(C(=O)O)c2)c1
InChIInChI=1S/C23H22F3N3O5/c1-14-10-16(12-17(11-14)28-22-27-5-4-20(29-22)23(24,25)26)15-2-3-19(18(13-15)21(31)32)34-9-8-33-7-6-30/h2-5,10-13,30H,6-9H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyCMQFVENNWYUOCE-UHFFFAOYSA-N
MW477.44 g/mol
LogP4.30
Rot. Bonds10

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

2-[2-(2-hydroxyethoxy)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307593) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307593
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCOCCO)c(C(=O)O)c2)c1
InChIInChI=1S/C23H22F3N3O5/c1-14-10-16(12-17(11-14)28-22-27-5-4-20(29-22)23(24,25)26)15-2-3-19(18(13-15)21(31)32)34-9-8-33-7-6-30/h2-5,10-13,30H,6-9H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyCMQFVENNWYUOCE-UHFFFAOYSA-N
XLogP4.30
TPSA113.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoroethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294806
2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294804
2-hydroxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307592
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-3-ylmethoxy)benzoic acid
CID 73294968
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxan-4-yloxy)benzoic acid
CID 118307649
4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid
CID 118126839
(2R)-3-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid
CID 118092681
methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
CID 90041495
(2S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid
CID 72705402
(2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid
CID 135221211
4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid
CID 121426695
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
CID 58456297

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307593) is 2-[2-(2-hydroxyethoxy)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCOCCO)c(C(=O)O)c2)c1.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is CMQFVENNWYUOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c1-14-10-16(12-17(11-14)28-22-27-5-4-20(29-22)23(24,25)26)15-2-3-19(18(13-15)21(31)32)34-9-8-33-7-6-30/h2-5,10-13,30H,6-9H2,1H3,(H,31,32)(H,27,28,29).
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-[2-(2-hydroxyethoxy)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 477.44 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).