1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C33H33F3N4O4S — CID 118628698

IUPAC1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1csc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1COc1ccc(C2CCN(C(=O)C3CC3)CC2)cc1C
InChIInChI=1S/C33H33F3N4O4S/c1-3-20-18-45-29(26-5-4-6-28(38-26)40-30(33(34,35)36)24(16-37-40)32(42)43)25(20)17-44-27-10-9-23(15-19(27)2)21-11-13-39(14-12-21)31(41)22-7-8-22/h4-6,9-10,15-16,18,21-22H,3,7-8,11-14,17H2,1-2H3,(H,42,43)
InChIKeyXVAYAHBVMXBETC-UHFFFAOYSA-N
MW638.71 g/mol
LogP7.28
Rot. Bonds9

About 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118628698) has the molecular formula C33H33F3N4O4S and a molecular weight of 638.71 g/mol. Its IUPAC name is 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118628698
Molecular FormulaC33H33F3N4O4S
Molecular Weight638.71 g/mol
Exact Mass638.22
IUPAC Name1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1csc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1COc1ccc(C2CCN(C(=O)C3CC3)CC2)cc1C
InChIInChI=1S/C33H33F3N4O4S/c1-3-20-18-45-29(26-5-4-6-28(38-26)40-30(33(34,35)36)24(16-37-40)32(42)43)25(20)17-44-27-10-9-23(15-19(27)2)21-11-13-39(14-12-21)31(41)22-7-8-22/h4-6,9-10,15-16,18,21-22H,3,7-8,11-14,17H2,1-2H3,(H,42,43)
InChIKeyXVAYAHBVMXBETC-UHFFFAOYSA-N
XLogP7.28
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-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-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118628698) is 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCc1csc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1COc1ccc(C2CCN(C(=O)C3CC3)CC2)cc1C.
What is the InChIKey of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is XVAYAHBVMXBETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O4S/c1-3-20-18-45-29(26-5-4-6-28(38-26)40-30(33(34,35)36)24(16-37-40)32(42)43)25(20)17-44-27-10-9-23(15-19(27)2)21-11-13-39(14-12-21)31(41)22-7-8-22/h4-6,9-10,15-16,18,21-22H,3,7-8,11-14,17H2,1-2H3,(H,42,43).
What are the key properties of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 638.71 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118628698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).