tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide

C83H91Cl2F12N11O17 — CID 158605011

About tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide

tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide (PubChem CID 158605011) has the molecular formula C83H91Cl2F12N11O17 and a molecular weight of 1813.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
• PubChem CID: 158605011
• Molecular Formula: C83H91Cl2F12N11O17
• Molecular Weight: 1813.58 g/mol
• Exact Mass: 1811.58
• IUPAC Name: tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1cccc(OC(F)(F)F)c1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.ClCCl.NC(=O)n1cc(/N=C/C=O)c2ccccc21.NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Cc2cccc(OC(F)(F)F)c2)c2ccccc21.Nc1cccc(OC(F)(F)F)c1.O=C(Cc1cccc(OC(F)(F)F)c1)[C@@H]1CCCN1
• InChI: InChI=1S/C23H21F3N4O4.C18H22F3NO4.C13H14F3NO2.C11H9N3O2.C10H17NO4.C7H6F3NO.CH2Cl2/c24-23(25,26)34-15-6-3-5-14(11-15)12-20(31)19-9-4-10-29(19)22(33)28-17-13-30(21(27)32)18-8-2-1-7-16(17)18;1-17(2,3)26-16(24)22-9-5-8-14(22)15(23)11-12-6-4-7-13(10-12)25-18(19,20)21;14-13(15,16)19-10-4-1-3-9(7-10)8-12(18)11-5-2-6-17-11;12-11(16)14-7-9(13-5-6-15)8-3-1-2-4-10(8)14;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;8-7(9,10)12-6-3-1-2-5(11)4-6;2-1-3/h1-3,5-8,11,13,19H,4,9-10,12H2,(H2,27,32)(H,28,33);4,6-7,10,14H,5,8-9,11H2,1-3H3;1,3-4,7,11,17H,2,5-6,8H2;1-7H,(H2,12,16);7H,4-6H2,1-3H3,(H,12,13);1-4H,11H2;1H2/b;;;13-5+;;;/t19-;14-;11-;;7-;;/m000.0../s1
• InChIKey: HWCMHPNYPDWMHW-ZPVRAZRXSA-N
• XLogP: 17.35
• TPSA: 380.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1813.58
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?

The IUPAC name of tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide (CID 158605011) is tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide.

What is the SMILES notation for tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?

The canonical SMILES for tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1cccc(OC(F)(F)F)c1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.ClCCl.NC(=O)n1cc(/N=C/C=O)c2ccccc21.NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Cc2cccc(OC(F)(F)F)c2)c2ccccc21.Nc1cccc(OC(F)(F)F)c1.O=C(Cc1cccc(OC(F)(F)F)c1)[C@@H]1CCCN1.

What is the InChIKey of tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?

The InChIKey is HWCMHPNYPDWMHW-ZPVRAZRXSA-N. The full InChI is InChI=1S/C23H21F3N4O4.C18H22F3NO4.C13H14F3NO2.C11H9N3O2.C10H17NO4.C7H6F3NO.CH2Cl2/c24-23(25,26)34-15-6-3-5-14(11-15)12-20(31)19-9-4-10-29(19)22(33)28-17-13-30(21(27)32)18-8-2-1-7-16(17)18;1-17(2,3)26-16(24)22-9-5-8-14(22)15(23)11-12-6-4-7-13(10-12)25-18(19,20)21;14-13(15,16)19-10-4-1-3-9(7-10)8-12(18)11-5-2-6-17-11;12-11(16)14-7-9(13-5-6-15)8-3-1-2-4-10(8)14;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;8-7(9,10)12-6-3-1-2-5(11)4-6;2-1-3/h1-3,5-8,11,13,19H,4,9-10,12H2,(H2,27,32)(H,28,33);4,6-7,10,14H,5,8-9,11H2,1-3H3;1,3-4,7,11,17H,2,5-6,8H2;1-7H,(H2,12,16);7H,4-6H2,1-3H3,(H,12,13);1-4H,11H2;1H2/b;;;13-5+;;;/t19-;14-;11-;;7-;;/m000.0../s1.

What are the key properties of tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?

tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide has a molecular weight of 1813.58 g/mol, XLogP of 17.35, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide is sourced from PubChem (CID 158605011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).