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

C31H21F6N3O4 — CID 25233298

IUPAC5-(trifluoromethyl)-1-[6-[2-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C31H21F6N3O4/c32-30(33,34)21-12-14-22(15-13-21)43-17-19-8-10-20(11-9-19)18-44-26-6-2-1-4-23(26)25-5-3-7-27(39-25)40-28(31(35,36)37)24(16-38-40)29(41)42/h1-16H,17-18H2,(H,41,42)
InChIKeyBJRVHWNVPFDSOH-UHFFFAOYSA-N
MW613.51 g/mol
LogP7.83
Rot. Bonds9

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

5-(trifluoromethyl)-1-[6-[2-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 25233298) has the molecular formula C31H21F6N3O4 and a molecular weight of 613.51 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1-[6-[2-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-1-[6-[2-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID25233298
Molecular FormulaC31H21F6N3O4
Molecular Weight613.51 g/mol
Exact Mass613.14
IUPAC Name5-(trifluoromethyl)-1-[6-[2-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C31H21F6N3O4/c32-30(33,34)21-12-14-22(15-13-21)43-17-19-8-10-20(11-9-19)18-44-26-6-2-1-4-23(26)25-5-3-7-27(39-25)40-28(31(35,36)37)24(16-38-40)29(41)42/h1-16H,17-18H2,(H,41,42)
InChIKeyBJRVHWNVPFDSOH-UHFFFAOYSA-N
XLogP7.83
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.51
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1-[6-[2-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-1-[6-[2-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 25233298) is 5-(trifluoromethyl)-1-[6-[2-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-1-[6-[2-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-1-[6-[2-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)n2)c1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-1-[6-[2-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is BJRVHWNVPFDSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F6N3O4/c32-30(33,34)21-12-14-22(15-13-21)43-17-19-8-10-20(11-9-19)18-44-26-6-2-1-4-23(26)25-5-3-7-27(39-25)40-28(31(35,36)37)24(16-38-40)29(41)42/h1-16H,17-18H2,(H,41,42).
What are the key properties of 5-(trifluoromethyl)-1-[6-[2-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
5-(trifluoromethyl)-1-[6-[2-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 613.51 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1-[6-[2-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 25233298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).