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

C33H33F3N4O4S — CID 130203133

IUPAC1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-5-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1cc(COc2ccc(C3CCN(C(=O)C4CC4)CC3)cc2C)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)s1
InChIInChI=1S/C33H33F3N4O4S/c1-3-24-16-23(18-44-27-10-9-22(15-19(27)2)20-11-13-39(14-12-20)31(41)21-7-8-21)29(45-24)26-5-4-6-28(38-26)40-30(33(34,35)36)25(17-37-40)32(42)43/h4-6,9-10,15-17,20-21H,3,7-8,11-14,18H2,1-2H3,(H,42,43)
InChIKeyNZXVVTFUXCIIOH-UHFFFAOYSA-N
MW638.71 g/mol
LogP7.28
Rot. Bonds9

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

1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-5-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 130203133) 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]-5-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]-5-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID130203133
Molecular FormulaC33H33F3N4O4S
Molecular Weight638.71 g/mol
Exact Mass638.22
IUPAC Name1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-5-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1cc(COc2ccc(C3CCN(C(=O)C4CC4)CC3)cc2C)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)s1
InChIInChI=1S/C33H33F3N4O4S/c1-3-24-16-23(18-44-27-10-9-22(15-19(27)2)20-11-13-39(14-12-20)31(41)21-7-8-21)29(45-24)26-5-4-6-28(38-26)40-30(33(34,35)36)25(17-37-40)32(42)43/h4-6,9-10,15-17,20-21H,3,7-8,11-14,18H2,1-2H3,(H,42,43)
InChIKeyNZXVVTFUXCIIOH-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]-5-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]-5-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]-5-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 130203133) is 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-5-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]-5-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]-5-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCc1cc(COc2ccc(C3CCN(C(=O)C4CC4)CC3)cc2C)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)s1.
What is the InChIKey of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-5-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is NZXVVTFUXCIIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O4S/c1-3-24-16-23(18-44-27-10-9-22(15-19(27)2)20-11-13-39(14-12-20)31(41)21-7-8-21)29(45-24)26-5-4-6-28(38-26)40-30(33(34,35)36)25(17-37-40)32(42)43/h4-6,9-10,15-17,20-21H,3,7-8,11-14,18H2,1-2H3,(H,42,43).
What are the key properties of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-5-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-5-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]-5-ethylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130203133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).