2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C23H23F3N2O4 — CID 58071676

IUPAC2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc(COc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H23F3N2O4/c1-14-19(11-22(29)30)15(2)28(27-14)12-16-4-7-18(8-5-16)32-13-17-6-9-21(31-3)20(10-17)23(24,25)26/h4-10H,11-13H2,1-3H3,(H,29,30)
InChIKeyIRHYDGSADRBKCS-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.78
Rot. Bonds8

About 2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071676) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071676
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc(COc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H23F3N2O4/c1-14-19(11-22(29)30)15(2)28(27-14)12-16-4-7-18(8-5-16)32-13-17-6-9-21(31-3)20(10-17)23(24,25)26/h4-10H,11-13H2,1-3H3,(H,29,30)
InChIKeyIRHYDGSADRBKCS-UHFFFAOYSA-N
XLogP4.78
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071676) is 2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is COc1ccc(COc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is IRHYDGSADRBKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-14-19(11-22(29)30)15(2)28(27-14)12-16-4-7-18(8-5-16)32-13-17-6-9-21(31-3)20(10-17)23(24,25)26/h4-10H,11-13H2,1-3H3,(H,29,30).
What are the key properties of 2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 448.44 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).