ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline

C149H169ClF11N9O17 — CID 157471461

About ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline

ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline (PubChem CID 157471461) has the molecular formula C149H169ClF11N9O17 and a molecular weight of 2602.47 g/mol. Its IUPAC name is ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline
• PubChem CID: 157471461
• Molecular Formula: C149H169ClF11N9O17
• Molecular Weight: 2602.47 g/mol
• Exact Mass: 2600.21
• IUPAC Name: ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline
• SMILES: C.CC.CC.CC(=O)c1c(C)cccc1F.CCC.CCOC(=O)[C@H]1CCCN(C(=O)c2c(C)cccc2F)C1c1ccccc1.CCOC(=O)[C@H]1CCCN[C@H]1c1ccccc1.CCOC(=O)c1cccnc1-c1ccccc1.CCOC(=O)c1cccnc1Cl.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)O)[C@@H]1c1ccccc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](CO)C1c1ccccc1.Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H24F4N2O2.C22H24FNO3.C20H20FNO3.C20H22FNO2.C14H19NO2.C14H13NO2.C9H9FO.C8H8ClNO2.C7H6F3N.C3H8.2C2H6.CH4/c1-17-8-5-14-22(28)23(17)26(35)33-15-7-13-21(24(33)18-9-3-2-4-10-18)25(34)32-20-12-6-11-19(16-20)27(29,30)31;1-3-27-22(26)17-12-8-14-24(20(17)16-10-5-4-6-11-16)21(25)19-15(2)9-7-13-18(19)23;1-13-7-5-11-16(21)17(13)19(23)22-12-6-10-15(20(24)25)18(22)14-8-3-2-4-9-14;1-14-7-5-11-17(21)18(14)20(24)22-12-6-10-16(13-23)19(22)15-8-3-2-4-9-15;2*1-2-17-14(16)12-9-6-10-15-13(12)11-7-4-3-5-8-11;1-6-4-3-5-8(10)9(6)7(2)11;1-2-12-8(11)6-4-3-5-10-7(6)9;8-7(9,10)5-2-1-3-6(11)4-5;1-3-2;2*1-2;/h2-6,8-12,14,16,21,24H,7,13,15H2,1H3,(H,32,34);4-7,9-11,13,17,20H,3,8,12,14H2,1-2H3;2-5,7-9,11,15,18H,6,10,12H2,1H3,(H,24,25);2-5,7-9,11,16,19,23H,6,10,12-13H2,1H3;3-5,7-8,12-13,15H,2,6,9-10H2,1H3;3-10H,2H2,1H3;3-5H,1-2H3;3-5H,2H2,1H3;1-4H,11H2;3H2,1-2H3;2*1-2H3;1H4/t21-,24-;17-,20?;15-,18-;16-,19?;12-,13-;;;;;;;;/m00010......../s1
• InChIKey: BVBXTCMPVUMXII-BNYUIGNMSA-N
• XLogP: 34.06
• TPSA: 353.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2602.47
LogP ≤ 5	34.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline?

The IUPAC name of ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline (CID 157471461) is ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline.

What is the SMILES notation for ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline?

The canonical SMILES for ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline is C.CC.CC.CC(=O)c1c(C)cccc1F.CCC.CCOC(=O)[C@H]1CCCN(C(=O)c2c(C)cccc2F)C1c1ccccc1.CCOC(=O)[C@H]1CCCN[C@H]1c1ccccc1.CCOC(=O)c1cccnc1-c1ccccc1.CCOC(=O)c1cccnc1Cl.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)O)[C@@H]1c1ccccc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](CO)C1c1ccccc1.Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline?

The InChIKey is BVBXTCMPVUMXII-BNYUIGNMSA-N. The full InChI is InChI=1S/C27H24F4N2O2.C22H24FNO3.C20H20FNO3.C20H22FNO2.C14H19NO2.C14H13NO2.C9H9FO.C8H8ClNO2.C7H6F3N.C3H8.2C2H6.CH4/c1-17-8-5-14-22(28)23(17)26(35)33-15-7-13-21(24(33)18-9-3-2-4-10-18)25(34)32-20-12-6-11-19(16-20)27(29,30)31;1-3-27-22(26)17-12-8-14-24(20(17)16-10-5-4-6-11-16)21(25)19-15(2)9-7-13-18(19)23;1-13-7-5-11-16(21)17(13)19(23)22-12-6-10-15(20(24)25)18(22)14-8-3-2-4-9-14;1-14-7-5-11-17(21)18(14)20(24)22-12-6-10-16(13-23)19(22)15-8-3-2-4-9-15;2*1-2-17-14(16)12-9-6-10-15-13(12)11-7-4-3-5-8-11;1-6-4-3-5-8(10)9(6)7(2)11;1-2-12-8(11)6-4-3-5-10-7(6)9;8-7(9,10)5-2-1-3-6(11)4-5;1-3-2;2*1-2;/h2-6,8-12,14,16,21,24H,7,13,15H2,1H3,(H,32,34);4-7,9-11,13,17,20H,3,8,12,14H2,1-2H3;2-5,7-9,11,15,18H,6,10,12H2,1H3,(H,24,25);2-5,7-9,11,16,19,23H,6,10,12-13H2,1H3;3-5,7-8,12-13,15H,2,6,9-10H2,1H3;3-10H,2H2,1H3;3-5H,1-2H3;3-5H,2H2,1H3;1-4H,11H2;3H2,1-2H3;2*1-2H3;1H4/t21-,24-;17-,20?;15-,18-;16-,19?;12-,13-;;;;;;;;/m00010......../s1.

What are the key properties of ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline?

ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline has a molecular weight of 2602.47 g/mol, XLogP of 34.06, 23 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline is sourced from PubChem (CID 157471461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).