1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H26F3N3O5 — CID 68870724

IUPAC1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(OC)c2)c(C)c1
InChIInChI=1S/C32H26F3N3O5/c1-19-15-22(41-2)13-14-23(19)20-11-12-21(28(16-20)42-3)18-43-27-9-5-4-7-24(27)26-8-6-10-29(37-26)38-30(32(33,34)35)25(17-36-38)31(39)40/h4-17H,18H2,1-3H3,(H,39,40)
InChIKeyABPIBRVMAWCFPO-UHFFFAOYSA-N
MW589.57 g/mol
LogP7.22
Rot. Bonds9

About 1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68870724) has the molecular formula C32H26F3N3O5 and a molecular weight of 589.57 g/mol. Its IUPAC name is 1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68870724
Molecular FormulaC32H26F3N3O5
Molecular Weight589.57 g/mol
Exact Mass589.18
IUPAC Name1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(OC)c2)c(C)c1
InChIInChI=1S/C32H26F3N3O5/c1-19-15-22(41-2)13-14-23(19)20-11-12-21(28(16-20)42-3)18-43-27-9-5-4-7-24(27)26-8-6-10-29(37-26)38-30(32(33,34)35)25(17-36-38)31(39)40/h4-17H,18H2,1-3H3,(H,39,40)
InChIKeyABPIBRVMAWCFPO-UHFFFAOYSA-N
XLogP7.22
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68870724) is 1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(OC)c2)c(C)c1.
What is the InChIKey of 1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is ABPIBRVMAWCFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O5/c1-19-15-22(41-2)13-14-23(19)20-11-12-21(28(16-20)42-3)18-43-27-9-5-4-7-24(27)26-8-6-10-29(37-26)38-30(32(33,34)35)25(17-36-38)31(39)40/h4-17H,18H2,1-3H3,(H,39,40).
What are the key properties of 1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 589.57 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[2-methoxy-4-(4-methoxy-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68870724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).