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

C32H25F4N3O5 — CID 68871250

IUPAC1-[6-[2-[[4-(4-fluorophenyl)-2-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOCCOc1cc(-c2ccc(F)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C32H25F4N3O5/c1-42-15-16-43-28-17-21(20-11-13-23(33)14-12-20)9-10-22(28)19-44-27-7-3-2-5-24(27)26-6-4-8-29(38-26)39-30(32(34,35)36)25(18-37-39)31(40)41/h2-14,17-18H,15-16,19H2,1H3,(H,40,41)
InChIKeyWKXJPYLWEOOCSX-UHFFFAOYSA-N
MW607.56 g/mol
LogP7.06
Rot. Bonds11

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

1-[6-[2-[[4-(4-fluorophenyl)-2-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68871250) has the molecular formula C32H25F4N3O5 and a molecular weight of 607.56 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-fluorophenyl)-2-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-fluorophenyl)-2-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68871250
Molecular FormulaC32H25F4N3O5
Molecular Weight607.56 g/mol
Exact Mass607.17
IUPAC Name1-[6-[2-[[4-(4-fluorophenyl)-2-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOCCOc1cc(-c2ccc(F)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C32H25F4N3O5/c1-42-15-16-43-28-17-21(20-11-13-23(33)14-12-20)9-10-22(28)19-44-27-7-3-2-5-24(27)26-6-4-8-29(38-26)39-30(32(34,35)36)25(18-37-39)31(40)41/h2-14,17-18H,15-16,19H2,1H3,(H,40,41)
InChIKeyWKXJPYLWEOOCSX-UHFFFAOYSA-N
XLogP7.06
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.56
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(4-fluorophenyl)-2-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-fluorophenyl)-2-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68871250) is 1-[6-[2-[[4-(4-fluorophenyl)-2-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4-fluorophenyl)-2-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-fluorophenyl)-2-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COCCOc1cc(-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-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is WKXJPYLWEOOCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F4N3O5/c1-42-15-16-43-28-17-21(20-11-13-23(33)14-12-20)9-10-22(28)19-44-27-7-3-2-5-24(27)26-6-4-8-29(38-26)39-30(32(34,35)36)25(18-37-39)31(40)41/h2-14,17-18H,15-16,19H2,1H3,(H,40,41).
What are the key properties of 1-[6-[2-[[4-(4-fluorophenyl)-2-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(4-fluorophenyl)-2-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 607.56 g/mol, XLogP of 7.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(4-fluorophenyl)-2-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68871250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).