1-[6-[4,5-dimethyl-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 130203072

IUPAC1-[6-[4,5-dimethyl-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
SMILESCc1cc(C2CCN(CC(F)(F)F)CC2)ccc1OCc1c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)sc(C)c1C
InChIInChI=1S/C31H30F6N4O3S/c1-17-13-21(20-9-11-40(12-10-20)16-30(32,33)34)7-8-25(17)44-15-23-18(2)19(3)45-27(23)24-5-4-6-26(39-24)41-28(31(35,36)37)22(14-38-41)29(42)43/h4-8,13-14,20H,9-12,15-16H2,1-3H3,(H,42,43)
InChIKeyJXUDHTVIDDQRDC-UHFFFAOYSA-N
MW652.66 g/mol
LogP7.96
Rot. Bonds8

About 1-[6-[4,5-dimethyl-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-[4,5-dimethyl-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 130203072) has the molecular formula C31H30F6N4O3S and a molecular weight of 652.66 g/mol. Its IUPAC name is 1-[6-[4,5-dimethyl-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-[4,5-dimethyl-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 CID130203072
Molecular FormulaC31H30F6N4O3S
Molecular Weight652.66 g/mol
Exact Mass652.19
IUPAC Name1-[6-[4,5-dimethyl-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
SMILESCc1cc(C2CCN(CC(F)(F)F)CC2)ccc1OCc1c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)sc(C)c1C
InChIInChI=1S/C31H30F6N4O3S/c1-17-13-21(20-9-11-40(12-10-20)16-30(32,33)34)7-8-25(17)44-15-23-18(2)19(3)45-27(23)24-5-4-6-26(39-24)41-28(31(35,36)37)22(14-38-41)29(42)43/h4-8,13-14,20H,9-12,15-16H2,1-3H3,(H,42,43)
InChIKeyJXUDHTVIDDQRDC-UHFFFAOYSA-N
XLogP7.96
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[4,5-dimethyl-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-[4,5-dimethyl-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-[4,5-dimethyl-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 130203072) is 1-[6-[4,5-dimethyl-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-[4,5-dimethyl-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-[4,5-dimethyl-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 Cc1cc(C2CCN(CC(F)(F)F)CC2)ccc1OCc1c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)sc(C)c1C.
What is the InChIKey of 1-[6-[4,5-dimethyl-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 JXUDHTVIDDQRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6N4O3S/c1-17-13-21(20-9-11-40(12-10-20)16-30(32,33)34)7-8-25(17)44-15-23-18(2)19(3)45-27(23)24-5-4-6-26(39-24)41-28(31(35,36)37)22(14-38-41)29(42)43/h4-8,13-14,20H,9-12,15-16H2,1-3H3,(H,42,43).
What are the key properties of 1-[6-[4,5-dimethyl-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-[4,5-dimethyl-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 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4,5-dimethyl-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 130203072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).