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

C30H21F4N3O4 — CID 68873232

IUPAC1-[6-[2-[[4-(4-fluorophenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1cc(-c2ccc(F)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C30H21F4N3O4/c1-40-26-15-19(18-11-13-21(31)14-12-18)9-10-20(26)17-41-25-7-3-2-5-22(25)24-6-4-8-27(36-24)37-28(30(32,33)34)23(16-35-37)29(38)39/h2-16H,17H2,1H3,(H,38,39)
InChIKeyWLSIXTOIXUTKNA-UHFFFAOYSA-N
MW563.51 g/mol
LogP7.05
Rot. Bonds8

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

1-[6-[2-[[4-(4-fluorophenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68873232) has the molecular formula C30H21F4N3O4 and a molecular weight of 563.51 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-fluorophenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-fluorophenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68873232
Molecular FormulaC30H21F4N3O4
Molecular Weight563.51 g/mol
Exact Mass563.15
IUPAC Name1-[6-[2-[[4-(4-fluorophenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1cc(-c2ccc(F)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C30H21F4N3O4/c1-40-26-15-19(18-11-13-21(31)14-12-18)9-10-20(26)17-41-25-7-3-2-5-22(25)24-6-4-8-27(36-24)37-28(30(32,33)34)23(16-35-37)29(38)39/h2-16H,17H2,1H3,(H,38,39)
InChIKeyWLSIXTOIXUTKNA-UHFFFAOYSA-N
XLogP7.05
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(4-fluorophenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-fluorophenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68873232) is 1-[6-[2-[[4-(4-fluorophenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4-fluorophenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-fluorophenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1cc(-c2ccc(F)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[6-[2-[[4-(4-fluorophenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is WLSIXTOIXUTKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F4N3O4/c1-40-26-15-19(18-11-13-21(31)14-12-18)9-10-20(26)17-41-25-7-3-2-5-22(25)24-6-4-8-27(36-24)37-28(30(32,33)34)23(16-35-37)29(38)39/h2-16H,17H2,1H3,(H,38,39).
What are the key properties of 1-[6-[2-[[4-(4-fluorophenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(4-fluorophenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 563.51 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(4-fluorophenyl)-2-methoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68873232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).