tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-phenylaniline

C135H149F12N17O17 — CID 167593189

About tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-phenylaniline

tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-phenylaniline (PubChem CID 167593189) has the molecular formula C135H149F12N17O17 and a molecular weight of 2509.75 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-phenylaniline.

Molecular Properties

• Compound Name: tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-phenylaniline
• PubChem CID: 167593189
• Molecular Formula: C135H149F12N17O17
• Molecular Weight: 2509.75 g/mol
• Exact Mass: 2508.11
• IUPAC Name: tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-phenylaniline
• SMILES: CC(C)(C)OC(=O)N1C[C@](C)(O)C[C@@H]1C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.CC(C)(C)OC(=O)N1C[C@](C)(O)C[C@@H]1C(=O)O.C[C@@]1(O)C[C@H](C(=O)N(c2ccc(-c3ccccc3)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)C1.C[C@]1(O)CN[C@@H](C(=O)N(c2ccc(-c3ccccc3)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)C1.Nc1ccc(-c2ccccc2)cc1.O=Cc1cncc(F)c1.[C-]#[N+]C1CCC(F)(F)CC1
• InChI: InChI=1S/C36H41F3N4O5.C32H32F3N5O3.C31H33F3N4O3.C12H11N.C11H19NO5.C7H9F2N.C6H4FNO/c1-34(2,3)48-33(46)42-22-35(4,47)19-29(42)32(45)43(28-12-10-24(11-13-28)23-8-6-5-7-9-23)30(25-18-26(37)21-40-20-25)31(44)41-27-14-16-36(38,39)17-15-27;1-31(43)16-27(39(19-31)20-36)30(42)40(26-9-7-22(8-10-26)21-5-3-2-4-6-21)28(23-15-24(33)18-37-17-23)29(41)38-25-11-13-32(34,35)14-12-25;1-30(41)16-26(36-19-30)29(40)38(25-9-7-21(8-10-25)20-5-3-2-4-6-20)27(22-15-23(32)18-35-17-22)28(39)37-24-11-13-31(33,34)14-12-24;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-10(2,3)17-9(15)12-6-11(4,16)5-7(12)8(13)14;1-10-6-2-4-7(8,9)5-3-6;7-6-1-5(4-9)2-8-3-6/h5-13,18,20-21,27,29-30,47H,14-17,19,22H2,1-4H3,(H,41,44);2-10,15,17-18,25,27-28,43H,11-14,16,19H2,1H3,(H,38,41);2-10,15,17-18,24,26-27,36,41H,11-14,16,19H2,1H3,(H,37,39);1-9H,13H2;7,16H,5-6H2,1-4H3,(H,13,14);6H,2-5H2;1-4H/t29-,30?,35-;27-,28?,31-;26-,27?,30-;;7-,11-;;/m111.1../s1
• InChIKey: IRPLQGPUIXLLOG-RQBYJCHQSA-N
• XLogP: 23.43
• TPSA: 463.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2509.75
LogP ≤ 5	23.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-phenylaniline?

The IUPAC name of tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-phenylaniline (CID 167593189) is tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-phenylaniline.

What is the SMILES notation for tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-phenylaniline?

The canonical SMILES for tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-phenylaniline is CC(C)(C)OC(=O)N1C[C@](C)(O)C[C@@H]1C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.CC(C)(C)OC(=O)N1C[C@](C)(O)C[C@@H]1C(=O)O.C[C@@]1(O)C[C@H](C(=O)N(c2ccc(-c3ccccc3)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)C1.C[C@]1(O)CN[C@@H](C(=O)N(c2ccc(-c3ccccc3)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)C1.Nc1ccc(-c2ccccc2)cc1.O=Cc1cncc(F)c1.[C-]#[N+]C1CCC(F)(F)CC1.

What is the InChIKey of tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-phenylaniline?

The InChIKey is IRPLQGPUIXLLOG-RQBYJCHQSA-N. The full InChI is InChI=1S/C36H41F3N4O5.C32H32F3N5O3.C31H33F3N4O3.C12H11N.C11H19NO5.C7H9F2N.C6H4FNO/c1-34(2,3)48-33(46)42-22-35(4,47)19-29(42)32(45)43(28-12-10-24(11-13-28)23-8-6-5-7-9-23)30(25-18-26(37)21-40-20-25)31(44)41-27-14-16-36(38,39)17-15-27;1-31(43)16-27(39(19-31)20-36)30(42)40(26-9-7-22(8-10-26)21-5-3-2-4-6-21)28(23-15-24(33)18-37-17-23)29(41)38-25-11-13-32(34,35)14-12-25;1-30(41)16-26(36-19-30)29(40)38(25-9-7-21(8-10-25)20-5-3-2-4-6-20)27(22-15-23(32)18-35-17-22)28(39)37-24-11-13-31(33,34)14-12-24;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-10(2,3)17-9(15)12-6-11(4,16)5-7(12)8(13)14;1-10-6-2-4-7(8,9)5-3-6;7-6-1-5(4-9)2-8-3-6/h5-13,18,20-21,27,29-30,47H,14-17,19,22H2,1-4H3,(H,41,44);2-10,15,17-18,25,27-28,43H,11-14,16,19H2,1H3,(H,38,41);2-10,15,17-18,24,26-27,36,41H,11-14,16,19H2,1H3,(H,37,39);1-9H,13H2;7,16H,5-6H2,1-4H3,(H,13,14);6H,2-5H2;1-4H/t29-,30?,35-;27-,28?,31-;26-,27?,30-;;7-,11-;;/m111.1../s1.

What are the key properties of tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-phenylaniline?

tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-phenylaniline has a molecular weight of 2509.75 g/mol, XLogP of 23.43, 24 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-(4-phenylphenyl)carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-phenylaniline is sourced from PubChem (CID 167593189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).