4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

C31H28F6N4O5S — CID 118628386

IUPAC4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sc(C)cc3COc3ccc(C4CCN(C(=O)O)CC4)cc3C(F)(F)F)n2)c1C(F)(F)F
InChIInChI=1S/C31H28F6N4O5S/c1-3-45-28(42)21-15-38-41(27(21)31(35,36)37)25-6-4-5-23(39-25)26-20(13-17(2)47-26)16-46-24-8-7-19(14-22(24)30(32,33)34)18-9-11-40(12-10-18)29(43)44/h4-8,13-15,18H,3,9-12,16H2,1-2H3,(H,43,44)
InChIKeyKBGUBODKNMOGDF-UHFFFAOYSA-N
MW682.64 g/mol
LogP7.95
Rot. Bonds8

About 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 118628386) has the molecular formula C31H28F6N4O5S and a molecular weight of 682.64 g/mol. Its IUPAC name is 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
PubChem CID118628386
Molecular FormulaC31H28F6N4O5S
Molecular Weight682.64 g/mol
Exact Mass682.17
IUPAC Name4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sc(C)cc3COc3ccc(C4CCN(C(=O)O)CC4)cc3C(F)(F)F)n2)c1C(F)(F)F
InChIInChI=1S/C31H28F6N4O5S/c1-3-45-28(42)21-15-38-41(27(21)31(35,36)37)25-6-4-5-23(39-25)26-20(13-17(2)47-26)16-46-24-8-7-19(14-22(24)30(32,33)34)18-9-11-40(12-10-18)29(43)44/h4-8,13-15,18H,3,9-12,16H2,1-2H3,(H,43,44)
InChIKeyKBGUBODKNMOGDF-UHFFFAOYSA-N
XLogP7.95
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.64
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (CID 118628386) is 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is CCOC(=O)c1cnn(-c2cccc(-c3sc(C)cc3COc3ccc(C4CCN(C(=O)O)CC4)cc3C(F)(F)F)n2)c1C(F)(F)F.
What is the InChIKey of 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is KBGUBODKNMOGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N4O5S/c1-3-45-28(42)21-15-38-41(27(21)31(35,36)37)25-6-4-5-23(39-25)26-20(13-17(2)47-26)16-46-24-8-7-19(14-22(24)30(32,33)34)18-9-11-40(12-10-18)29(43)44/h4-8,13-15,18H,3,9-12,16H2,1-2H3,(H,43,44).
What are the key properties of 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 682.64 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118628386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).