1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H30F6N4O3 — CID 59452022

IUPAC1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(C3CCN(CC(F)(F)F)CC3)cc2C)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C32H30F6N4O3/c1-19-6-9-27(45-17-23-8-7-22(15-20(23)2)21-10-12-41(13-11-21)18-31(33,34)35)24(14-19)26-4-3-5-28(40-26)42-29(32(36,37)38)25(16-39-42)30(43)44/h3-9,14-16,21H,10-13,17-18H2,1-2H3,(H,43,44)
InChIKeyBHSUUPZSVBEODZ-UHFFFAOYSA-N
MW632.61 g/mol
LogP7.59
Rot. Bonds8

About 1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 59452022) has the molecular formula C32H30F6N4O3 and a molecular weight of 632.61 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID59452022
Molecular FormulaC32H30F6N4O3
Molecular Weight632.61 g/mol
Exact Mass632.22
IUPAC Name1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(C3CCN(CC(F)(F)F)CC3)cc2C)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C32H30F6N4O3/c1-19-6-9-27(45-17-23-8-7-22(15-20(23)2)21-10-12-41(13-11-21)18-31(33,34)35)24(14-19)26-4-3-5-28(40-26)42-29(32(36,37)38)25(16-39-42)30(43)44/h3-9,14-16,21H,10-13,17-18H2,1-2H3,(H,43,44)
InChIKeyBHSUUPZSVBEODZ-UHFFFAOYSA-N
XLogP7.59
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.61
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 59452022) is 1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc(C3CCN(CC(F)(F)F)CC3)cc2C)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is BHSUUPZSVBEODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N4O3/c1-19-6-9-27(45-17-23-8-7-22(15-20(23)2)21-10-12-41(13-11-21)18-31(33,34)35)24(14-19)26-4-3-5-28(40-26)42-29(32(36,37)38)25(16-39-42)30(43)44/h3-9,14-16,21H,10-13,17-18H2,1-2H3,(H,43,44).
What are the key properties of 1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 632.61 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-methyl-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59452022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).