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

C29H18F6N4O3 — CID 25234005

IUPAC5-(trifluoromethyl)-1-[6-[2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethyl]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3COc3ccc(-c4ccc(C(F)(F)F)cc4)cn3)n2)c1C(F)(F)F
InChIInChI=1S/C29H18F6N4O3/c30-28(31,32)20-11-8-17(9-12-20)18-10-13-25(36-14-18)42-16-19-4-1-2-5-21(19)23-6-3-7-24(38-23)39-26(29(33,34)35)22(15-37-39)27(40)41/h1-15H,16H2,(H,40,41)
InChIKeySJXRNACOMVRJOQ-UHFFFAOYSA-N
MW584.48 g/mol
LogP7.31
Rot. Bonds7

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

5-(trifluoromethyl)-1-[6-[2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethyl]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 25234005) has the molecular formula C29H18F6N4O3 and a molecular weight of 584.48 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1-[6-[2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethyl]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-1-[6-[2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethyl]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID25234005
Molecular FormulaC29H18F6N4O3
Molecular Weight584.48 g/mol
Exact Mass584.13
IUPAC Name5-(trifluoromethyl)-1-[6-[2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethyl]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3COc3ccc(-c4ccc(C(F)(F)F)cc4)cn3)n2)c1C(F)(F)F
InChIInChI=1S/C29H18F6N4O3/c30-28(31,32)20-11-8-17(9-12-20)18-10-13-25(36-14-18)42-16-19-4-1-2-5-21(19)23-6-3-7-24(38-23)39-26(29(33,34)35)22(15-37-39)27(40)41/h1-15H,16H2,(H,40,41)
InChIKeySJXRNACOMVRJOQ-UHFFFAOYSA-N
XLogP7.31
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.48
LogP ≤ 57.31
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-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethyl]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-1-[6-[2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethyl]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 25234005) is 5-(trifluoromethyl)-1-[6-[2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethyl]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-1-[6-[2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethyl]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-1-[6-[2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethyl]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3ccccc3COc3ccc(-c4ccc(C(F)(F)F)cc4)cn3)n2)c1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-1-[6-[2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethyl]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is SJXRNACOMVRJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6N4O3/c30-28(31,32)20-11-8-17(9-12-20)18-10-13-25(36-14-18)42-16-19-4-1-2-5-21(19)23-6-3-7-24(38-23)39-26(29(33,34)35)22(15-37-39)27(40)41/h1-15H,16H2,(H,40,41).
What are the key properties of 5-(trifluoromethyl)-1-[6-[2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethyl]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
5-(trifluoromethyl)-1-[6-[2-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethyl]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 584.48 g/mol, XLogP of 7.31, 7 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-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethyl]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 25234005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).