1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C31H30F6N4O3S — CID 118628424

IUPAC1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1csc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1COc1ccc(C2CCN(CC(F)(F)F)CC2)cc1C
InChIInChI=1S/C31H30F6N4O3S/c1-3-19-16-45-27(24-5-4-6-26(39-24)41-28(31(35,36)37)22(14-38-41)29(42)43)23(19)15-44-25-8-7-21(13-18(25)2)20-9-11-40(12-10-20)17-30(32,33)34/h4-8,13-14,16,20H,3,9-12,15,17H2,1-2H3,(H,42,43)
InChIKeyCUCIGZUIGDJJCM-UHFFFAOYSA-N
MW652.66 g/mol
LogP7.90
Rot. Bonds9

About 1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118628424) has the molecular formula C31H30F6N4O3S and a molecular weight of 652.66 g/mol. Its IUPAC name is 1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118628424
Molecular FormulaC31H30F6N4O3S
Molecular Weight652.66 g/mol
Exact Mass652.19
IUPAC Name1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1csc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1COc1ccc(C2CCN(CC(F)(F)F)CC2)cc1C
InChIInChI=1S/C31H30F6N4O3S/c1-3-19-16-45-27(24-5-4-6-26(39-24)41-28(31(35,36)37)22(14-38-41)29(42)43)23(19)15-44-25-8-7-21(13-18(25)2)20-9-11-40(12-10-20)17-30(32,33)34/h4-8,13-14,16,20H,3,9-12,15,17H2,1-2H3,(H,42,43)
InChIKeyCUCIGZUIGDJJCM-UHFFFAOYSA-N
XLogP7.90
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-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-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118628424) is 1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCc1csc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1COc1ccc(C2CCN(CC(F)(F)F)CC2)cc1C.
What is the InChIKey of 1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is CUCIGZUIGDJJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6N4O3S/c1-3-19-16-45-27(24-5-4-6-26(39-24)41-28(31(35,36)37)22(14-38-41)29(42)43)23(19)15-44-25-8-7-21(13-18(25)2)20-9-11-40(12-10-20)17-30(32,33)34/h4-8,13-14,16,20H,3,9-12,15,17H2,1-2H3,(H,42,43).
What are the key properties of 1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 652.66 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-ethyl-3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118628424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).