2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid

C26H25F3N2O4 — CID 11202571

IUPAC2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(OCc2cnc(-c3cccc(C(F)(F)F)c3)nc2C2CC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H25F3N2O4/c1-15-11-20(9-10-21(15)35-25(2,3)24(32)33)34-14-18-13-30-23(31-22(18)16-7-8-16)17-5-4-6-19(12-17)26(27,28)29/h4-6,9-13,16H,7-8,14H2,1-3H3,(H,32,33)
InChIKeyJPAGWSQMGNTNFO-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.17
Rot. Bonds8

About 2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 11202571) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID11202571
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(OCc2cnc(-c3cccc(C(F)(F)F)c3)nc2C2CC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H25F3N2O4/c1-15-11-20(9-10-21(15)35-25(2,3)24(32)33)34-14-18-13-30-23(31-22(18)16-7-8-16)17-5-4-6-19(12-17)26(27,28)29/h4-6,9-13,16H,7-8,14H2,1-3H3,(H,32,33)
InChIKeyJPAGWSQMGNTNFO-UHFFFAOYSA-N
XLogP6.17
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid (CID 11202571) is 2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(OCc2cnc(-c3cccc(C(F)(F)F)c3)nc2C2CC2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is JPAGWSQMGNTNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-15-11-20(9-10-21(15)35-25(2,3)24(32)33)34-14-18-13-30-23(31-22(18)16-7-8-16)17-5-4-6-19(12-17)26(27,28)29/h4-6,9-13,16H,7-8,14H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 486.49 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11202571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).