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

C31H26F6N4O5 — CID 59452045

IUPAC1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)N1CCC(c2ccc(COc3ccc(C(F)(F)F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C31H26F6N4O5/c1-45-29(44)40-13-11-20(12-14-40)19-7-5-18(6-8-19)17-46-25-10-9-21(30(32,33)34)15-22(25)24-3-2-4-26(39-24)41-27(31(35,36)37)23(16-38-41)28(42)43/h2-10,15-16,20H,11-14,17H2,1H3,(H,42,43)
InChIKeyZBZHGNLDLUPHAB-UHFFFAOYSA-N
MW648.56 g/mol
LogP7.19
Rot. Bonds7

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

1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 59452045) has the molecular formula C31H26F6N4O5 and a molecular weight of 648.56 g/mol. Its IUPAC name is 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID59452045
Molecular FormulaC31H26F6N4O5
Molecular Weight648.56 g/mol
Exact Mass648.18
IUPAC Name1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)N1CCC(c2ccc(COc3ccc(C(F)(F)F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C31H26F6N4O5/c1-45-29(44)40-13-11-20(12-14-40)19-7-5-18(6-8-19)17-46-25-10-9-21(30(32,33)34)15-22(25)24-3-2-4-26(39-24)41-27(31(35,36)37)23(16-38-41)28(42)43/h2-10,15-16,20H,11-14,17H2,1H3,(H,42,43)
InChIKeyZBZHGNLDLUPHAB-UHFFFAOYSA-N
XLogP7.19
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.56
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[5-Chloro-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 130203060
1-[6-[3-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethyl-5-methylthiophen-2-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 130203061
1-[6-[3-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 130203093
1-[6-[3-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-5-methylthiophen-2-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 130203128
1-[6-(3-Propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 126754445
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
1-[6-[3-[[4-(1-Propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118628423

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 59452045) is 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COC(=O)N1CCC(c2ccc(COc3ccc(C(F)(F)F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1.
What is the InChIKey of 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is ZBZHGNLDLUPHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6N4O5/c1-45-29(44)40-13-11-20(12-14-40)19-7-5-18(6-8-19)17-46-25-10-9-21(30(32,33)34)15-22(25)24-3-2-4-26(39-24)41-27(31(35,36)37)23(16-38-41)28(42)43/h2-10,15-16,20H,11-14,17H2,1H3,(H,42,43).
What are the key properties of 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 648.56 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59452045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).