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

C32H28F6N4O4S — CID 130203077

IUPAC1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(trifluoromethyl)phenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(COc2ccc(C3CCN(C(=O)C4CC4)CC3)cc2C(F)(F)F)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)s1
InChIInChI=1S/C32H28F6N4O4S/c1-17-13-21(27(47-17)24-3-2-4-26(40-24)42-28(32(36,37)38)22(15-39-42)30(44)45)16-46-25-8-7-20(14-23(25)31(33,34)35)18-9-11-41(12-10-18)29(43)19-5-6-19/h2-4,7-8,13-15,18-19H,5-6,9-12,16H2,1H3,(H,44,45)
InChIKeyYBAREVRZCUECPT-UHFFFAOYSA-N
MW678.66 g/mol
LogP7.74
Rot. Bonds8

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

1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(trifluoromethyl)phenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 130203077) has the molecular formula C32H28F6N4O4S and a molecular weight of 678.66 g/mol. Its IUPAC name is 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(trifluoromethyl)phenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(trifluoromethyl)phenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID130203077
Molecular FormulaC32H28F6N4O4S
Molecular Weight678.66 g/mol
Exact Mass678.17
IUPAC Name1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(trifluoromethyl)phenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(COc2ccc(C3CCN(C(=O)C4CC4)CC3)cc2C(F)(F)F)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)s1
InChIInChI=1S/C32H28F6N4O4S/c1-17-13-21(27(47-17)24-3-2-4-26(40-24)42-28(32(36,37)38)22(15-39-42)30(44)45)16-46-25-8-7-20(14-23(25)31(33,34)35)18-9-11-41(12-10-18)29(43)19-5-6-19/h2-4,7-8,13-15,18-19H,5-6,9-12,16H2,1H3,(H,44,45)
InChIKeyYBAREVRZCUECPT-UHFFFAOYSA-N
XLogP7.74
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.66
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(trifluoromethyl)phenoxy]methyl]-5-methylthiophen-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-(trifluoromethyl)phenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(trifluoromethyl)phenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 130203077) is 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(trifluoromethyl)phenoxy]methyl]-5-methylthiophen-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-(trifluoromethyl)phenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(trifluoromethyl)phenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(COc2ccc(C3CCN(C(=O)C4CC4)CC3)cc2C(F)(F)F)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-(trifluoromethyl)phenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is YBAREVRZCUECPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6N4O4S/c1-17-13-21(27(47-17)24-3-2-4-26(40-24)42-28(32(36,37)38)22(15-39-42)30(44)45)16-46-25-8-7-20(14-23(25)31(33,34)35)18-9-11-41(12-10-18)29(43)19-5-6-19/h2-4,7-8,13-15,18-19H,5-6,9-12,16H2,1H3,(H,44,45).
What are the key properties of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(trifluoromethyl)phenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(trifluoromethyl)phenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 678.66 g/mol, XLogP of 7.74, 8 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-(trifluoromethyl)phenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130203077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).