1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid

C26H27F3N4O2S — CID 166716849

IUPAC1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
SMILESCCc1ccccc1-c1nc(SNc2cccc(N3CCC(C)(C(=O)O)CC3)n2)ccc1C(F)(F)F
InChIInChI=1S/C26H27F3N4O2S/c1-3-17-7-4-5-8-18(17)23-19(26(27,28)29)11-12-22(31-23)36-32-20-9-6-10-21(30-20)33-15-13-25(2,14-16-33)24(34)35/h4-12H,3,13-16H2,1-2H3,(H,30,32)(H,34,35)
InChIKeyOQSZOLUKIFXWMT-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.54
Rot. Bonds7

About 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid

1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 166716849) has the molecular formula C26H27F3N4O2S and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID166716849
Molecular FormulaC26H27F3N4O2S
Molecular Weight516.59 g/mol
Exact Mass516.18
IUPAC Name1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
SMILESCCc1ccccc1-c1nc(SNc2cccc(N3CCC(C)(C(=O)O)CC3)n2)ccc1C(F)(F)F
InChIInChI=1S/C26H27F3N4O2S/c1-3-17-7-4-5-8-18(17)23-19(26(27,28)29)11-12-22(31-23)36-32-20-9-6-10-21(30-20)33-15-13-25(2,14-16-33)24(34)35/h4-12H,3,13-16H2,1-2H3,(H,30,32)(H,34,35)
InChIKeyOQSZOLUKIFXWMT-UHFFFAOYSA-N
XLogP6.54
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid (CID 166716849) is 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid is CCc1ccccc1-c1nc(SNc2cccc(N3CCC(C)(C(=O)O)CC3)n2)ccc1C(F)(F)F.
What is the InChIKey of 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is OQSZOLUKIFXWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2S/c1-3-17-7-4-5-8-18(17)23-19(26(27,28)29)11-12-22(31-23)36-32-20-9-6-10-21(30-20)33-15-13-25(2,14-16-33)24(34)35/h4-12H,3,13-16H2,1-2H3,(H,30,32)(H,34,35).
What are the key properties of 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?
1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 516.59 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 166716849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).