1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid

C28H31F3N4O4S — CID 134306471

IUPAC1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4CC)n3)n2)C1
InChIInChI=1S/C28H31F3N4O4S/c1-3-15-27(26(36)37)16-8-17-35(18-27)23-11-7-12-24(33-23)40(38,39)34-22-14-13-21(28(29,30)31)25(32-22)20-10-6-5-9-19(20)4-2/h5-7,9-14H,3-4,8,15-18H2,1-2H3,(H,32,34)(H,36,37)
InChIKeyOYDHAMJKBMOWOL-UHFFFAOYSA-N
MW576.64 g/mol
LogP6.00
Rot. Bonds9

About 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid

1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 134306471) has the molecular formula C28H31F3N4O4S and a molecular weight of 576.64 g/mol. Its IUPAC name is 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID134306471
Molecular FormulaC28H31F3N4O4S
Molecular Weight576.64 g/mol
Exact Mass576.20
IUPAC Name1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4CC)n3)n2)C1
InChIInChI=1S/C28H31F3N4O4S/c1-3-15-27(26(36)37)16-8-17-35(18-27)23-11-7-12-24(33-23)40(38,39)34-22-14-13-21(28(29,30)31)25(32-22)20-10-6-5-9-19(20)4-2/h5-7,9-14H,3-4,8,15-18H2,1-2H3,(H,32,34)(H,36,37)
InChIKeyOYDHAMJKBMOWOL-UHFFFAOYSA-N
XLogP6.00
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid (CID 134306471) is 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4CC)n3)n2)C1.
What is the InChIKey of 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is OYDHAMJKBMOWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O4S/c1-3-15-27(26(36)37)16-8-17-35(18-27)23-11-7-12-24(33-23)40(38,39)34-22-14-13-21(28(29,30)31)25(32-22)20-10-6-5-9-19(20)4-2/h5-7,9-14H,3-4,8,15-18H2,1-2H3,(H,32,34)(H,36,37).
What are the key properties of 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid?
1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 576.64 g/mol, XLogP of 6.00, 9 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]sulfamoyl]-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 134306471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).