ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid

C85H96F10N12O12S3 — CID 165085904

IUPACethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid
SMILESCCOC(=O)C(C)(C)C1CCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4C)n3)n2)CC1.CCOC(=O)C(C)(C)C1CCNCC1.Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(F)n2)ccc1C(F)(F)F.Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC(C(C)(C)C(=O)O)CC3)n2)ccc1C(F)(F)F
InChIInChI=1S/C29H33F3N4O4S.C27H29F3N4O4S.C18H13F4N3O2S.C11H21NO2/c1-5-40-27(37)28(3,4)20-15-17-36(18-16-20)24-11-8-12-25(34-24)41(38,39)35-23-14-13-22(29(30,31)32)26(33-23)21-10-7-6-9-19(21)2;1-17-7-4-5-8-19(17)24-20(27(28,29)30)11-12-21(31-24)33-39(37,38)23-10-6-9-22(32-23)34-15-13-18(14-16-34)26(2,3)25(35)36;1-11-5-2-3-6-12(11)17-13(18(20,21)22)9-10-15(24-17)25-28(26,27)16-8-4-7-14(19)23-16;1-4-14-10(13)11(2,3)9-5-7-12-8-6-9/h6-14,20H,5,15-18H2,1-4H3,(H,33,35);4-12,18H,13-16H2,1-3H3,(H,31,33)(H,35,36);2-10H,1H3,(H,24,25);9,12H,4-8H2,1-3H3
InChIKeyVXBYMWDLXVMNKG-UHFFFAOYSA-N
MW1763.96 g/mol
LogP17.66
Rot. Bonds22

About ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid

ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid (PubChem CID 165085904) has the molecular formula C85H96F10N12O12S3 and a molecular weight of 1763.96 g/mol. Its IUPAC name is ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Nameethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid
PubChem CID165085904
Molecular FormulaC85H96F10N12O12S3
Molecular Weight1763.96 g/mol
Exact Mass1762.63
IUPAC Nameethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid
SMILESCCOC(=O)C(C)(C)C1CCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4C)n3)n2)CC1.CCOC(=O)C(C)(C)C1CCNCC1.Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(F)n2)ccc1C(F)(F)F.Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC(C(C)(C)C(=O)O)CC3)n2)ccc1C(F)(F)F
InChIInChI=1S/C29H33F3N4O4S.C27H29F3N4O4S.C18H13F4N3O2S.C11H21NO2/c1-5-40-27(37)28(3,4)20-15-17-36(18-16-20)24-11-8-12-25(34-24)41(38,39)35-23-14-13-22(29(30,31)32)26(33-23)21-10-7-6-9-19(21)2;1-17-7-4-5-8-19(17)24-20(27(28,29)30)11-12-21(31-24)33-39(37,38)23-10-6-9-22(32-23)34-15-13-18(14-16-34)26(2,3)25(35)36;1-11-5-2-3-6-12(11)17-13(18(20,21)22)9-10-15(24-17)25-28(26,27)16-8-4-7-14(19)23-16;1-4-14-10(13)11(2,3)9-5-7-12-8-6-9/h6-14,20H,5,15-18H2,1-4H3,(H,33,35);4-12,18H,13-16H2,1-3H3,(H,31,33)(H,35,36);2-10H,1H3,(H,24,25);9,12H,4-8H2,1-3H3
InChIKeyVXBYMWDLXVMNKG-UHFFFAOYSA-N
XLogP17.66
TPSA324.26 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001763.96
LogP ≤ 517.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid with MolForge

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Related Compounds

4-Methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 134306350
1-[6-[[6-(2-Ethylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]-4-propylpiperidine-4-carboxylic acid
CID 134306367
(3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]piperidine-3-carboxylic acid
CID 134306395
1-[6-[[6-(2-Cyclobutylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]-3-methylpiperidine-3-carboxylic acid
CID 134306413
(3S)-1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]-3-methylpiperidine-3-carboxylic acid
CID 134306439
(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]piperidine-3-carboxylic acid
CID 134306444
(3S)-1-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]piperidine-3-carboxylic acid
CID 134306451
1-[6-[[6-(2-Propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid
CID 134306452
(3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]-3-methylpiperidine-3-carboxylic acid
CID 134306463
Ethyl 1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]-4-methylpiperidine-4-carboxylate
CID 134306468
1-[6-[[6-(2-Ethylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]-3-propylpiperidine-3-carboxylic acid
CID 134306471
(3S)-1-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]-3-methylpiperidine-3-carboxylic acid
CID 134306487

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid?
The IUPAC name of ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid (CID 165085904) is ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid is CCOC(=O)C(C)(C)C1CCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4C)n3)n2)CC1.CCOC(=O)C(C)(C)C1CCNCC1.Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(F)n2)ccc1C(F)(F)F.Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC(C(C)(C)C(=O)O)CC3)n2)ccc1C(F)(F)F.
What is the InChIKey of ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid?
The InChIKey is VXBYMWDLXVMNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4S.C27H29F3N4O4S.C18H13F4N3O2S.C11H21NO2/c1-5-40-27(37)28(3,4)20-15-17-36(18-16-20)24-11-8-12-25(34-24)41(38,39)35-23-14-13-22(29(30,31)32)26(33-23)21-10-7-6-9-19(21)2;1-17-7-4-5-8-19(17)24-20(27(28,29)30)11-12-21(31-24)33-39(37,38)23-10-6-9-22(32-23)34-15-13-18(14-16-34)26(2,3)25(35)36;1-11-5-2-3-6-12(11)17-13(18(20,21)22)9-10-15(24-17)25-28(26,27)16-8-4-7-14(19)23-16;1-4-14-10(13)11(2,3)9-5-7-12-8-6-9/h6-14,20H,5,15-18H2,1-4H3,(H,33,35);4-12,18H,13-16H2,1-3H3,(H,31,33)(H,35,36);2-10H,1H3,(H,24,25);9,12H,4-8H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid?
ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid has a molecular weight of 1763.96 g/mol, XLogP of 17.66, 22 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate;ethyl 2-methyl-2-piperidin-4-ylpropanoate;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 165085904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).