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

C32H23F6N3O3 — CID 25233124

IUPAC5-(trifluoromethyl)-1-[6-[2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(CCc4ccc(C(F)(F)F)cc4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C32H23F6N3O3/c33-31(34,35)23-16-14-21(15-17-23)9-8-20-10-12-22(13-11-20)19-44-27-6-2-1-4-24(27)26-5-3-7-28(40-26)41-29(32(36,37)38)25(18-39-41)30(42)43/h1-7,10-18H,8-9,19H2,(H,42,43)
InChIKeyQXXKWUAFELOKDF-UHFFFAOYSA-N
MW611.54 g/mol
LogP8.03
Rot. Bonds9

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

5-(trifluoromethyl)-1-[6-[2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 25233124) has the molecular formula C32H23F6N3O3 and a molecular weight of 611.54 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1-[6-[2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-1-[6-[2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID25233124
Molecular FormulaC32H23F6N3O3
Molecular Weight611.54 g/mol
Exact Mass611.16
IUPAC Name5-(trifluoromethyl)-1-[6-[2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(CCc4ccc(C(F)(F)F)cc4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C32H23F6N3O3/c33-31(34,35)23-16-14-21(15-17-23)9-8-20-10-12-22(13-11-20)19-44-27-6-2-1-4-24(27)26-5-3-7-28(40-26)41-29(32(36,37)38)25(18-39-41)30(42)43/h1-7,10-18H,8-9,19H2,(H,42,43)
InChIKeyQXXKWUAFELOKDF-UHFFFAOYSA-N
XLogP8.03
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.54
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626235
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
CID 118626261
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3,3-dimethylcyclohexen-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626282
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]cyclohexen-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626306
US10550102, Example 3a
CID 118628067
1-[6-(3-Propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 126754445
6-(4-Benzyloxyphenyl)-7-cyclohexyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15957962
2-(5-(3-methoxy-4-methylphenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 76901619
2-(5-{[4-(trifluoromethyl)benzyl]oxy}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid
CID 90204812
2-{5-[(4-ethylbenzyl)oxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid
CID 90205291
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]cyclopenten-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626310
US10550102, Example 5-8
CID 130199886

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1-[6-[2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-1-[6-[2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 25233124) is 5-(trifluoromethyl)-1-[6-[2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-1-[6-[2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-1-[6-[2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(CCc4ccc(C(F)(F)F)cc4)cc3)n2)c1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-1-[6-[2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is QXXKWUAFELOKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F6N3O3/c33-31(34,35)23-16-14-21(15-17-23)9-8-20-10-12-22(13-11-20)19-44-27-6-2-1-4-24(27)26-5-3-7-28(40-26)41-29(32(36,37)38)25(18-39-41)30(42)43/h1-7,10-18H,8-9,19H2,(H,42,43).
What are the key properties of 5-(trifluoromethyl)-1-[6-[2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
5-(trifluoromethyl)-1-[6-[2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 611.54 g/mol, XLogP of 8.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1-[6-[2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 25233124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).