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

C32H26F3N3O4 — CID 68873355

IUPAC1-[6-[2-[[4-(4-methoxy-2-methylphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)c(C)c1
InChIInChI=1S/C32H26F3N3O4/c1-19-15-21(24-14-13-23(41-3)16-20(24)2)11-12-22(19)18-42-28-9-5-4-7-25(28)27-8-6-10-29(37-27)38-30(32(33,34)35)26(17-36-38)31(39)40/h4-17H,18H2,1-3H3,(H,39,40)
InChIKeyOIBCIZHMHARLBN-UHFFFAOYSA-N
MW573.57 g/mol
LogP7.52
Rot. Bonds8

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

1-[6-[2-[[4-(4-methoxy-2-methylphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68873355) has the molecular formula C32H26F3N3O4 and a molecular weight of 573.57 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-methoxy-2-methylphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68873355
Molecular FormulaC32H26F3N3O4
Molecular Weight573.57 g/mol
Exact Mass573.19
IUPAC Name1-[6-[2-[[4-(4-methoxy-2-methylphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)c(C)c1
InChIInChI=1S/C32H26F3N3O4/c1-19-15-21(24-14-13-23(41-3)16-20(24)2)11-12-22(19)18-42-28-9-5-4-7-25(28)27-8-6-10-29(37-27)38-30(32(33,34)35)26(17-36-38)31(39)40/h4-17H,18H2,1-3H3,(H,39,40)
InChIKeyOIBCIZHMHARLBN-UHFFFAOYSA-N
XLogP7.52
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 57.52
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-methoxy-2-methylphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68873355) is 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)-2-methylphenyl]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(C)c2)c(C)c1.
What is the InChIKey of 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is OIBCIZHMHARLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O4/c1-19-15-21(24-14-13-23(41-3)16-20(24)2)11-12-22(19)18-42-28-9-5-4-7-25(28)27-8-6-10-29(37-27)38-30(32(33,34)35)26(17-36-38)31(39)40/h4-17H,18H2,1-3H3,(H,39,40).
What are the key properties of 1-[6-[2-[[4-(4-methoxy-2-methylphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(4-methoxy-2-methylphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 573.57 g/mol, XLogP of 7.52, 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-methoxy-2-methylphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68873355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).