4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone

C148H197F8N19O17 — CID 167653726

About 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone

4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone (PubChem CID 167653726) has the molecular formula C148H197F8N19O17 and a molecular weight of 2666.30 g/mol. Its IUPAC name is 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone
• PubChem CID: 167653726
• Molecular Formula: C148H197F8N19O17
• Molecular Weight: 2666.30 g/mol
• Exact Mass: 2664.50
• IUPAC Name: 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone
• SMILES: C/C(=N\c1ccc(C(C)(C)C)cc1)c1cccnc1.CC(=O)c1cccnc1.CC(C)(C)c1ccc(N)cc1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2)C(C)(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)N(C#N)C1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2)C(C)(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)N(C(=O)OC(C)(C)C)C1.CO[C@@H]1C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.CO[C@H]1CN[C@@H](C(=O)N(c2ccc(C(C)(C)C)cc2)C(C)(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)C1.[C-]#[N+]C1CCC(F)(F)CC1
• InChI: InChI=1S/C35H48F2N4O5.C31H39F2N5O3.C30H40F2N4O3.C17H20N2.C11H19NO5.C10H15N.C7H9F2N.C7H7NO/c1-32(2,3)23-11-13-26(14-12-23)41(29(42)28-20-27(45-8)22-40(28)31(44)46-33(4,5)6)34(7,24-10-9-19-38-21-24)30(43)39-25-15-17-35(36,37)18-16-25;1-29(2,3)21-8-10-24(11-9-21)38(27(39)26-17-25(41-5)19-37(26)20-34)30(4,22-7-6-16-35-18-22)28(40)36-23-12-14-31(32,33)15-13-23;1-28(2,3)20-8-10-23(11-9-20)36(26(37)25-17-24(39-5)19-34-25)29(4,21-7-6-16-33-18-21)27(38)35-22-12-14-30(31,32)15-13-22;1-13(14-6-5-11-18-12-14)19-16-9-7-15(8-10-16)17(2,3)4;1-11(2,3)17-10(15)12-6-7(16-4)5-8(12)9(13)14;1-10(2,3)8-4-6-9(11)7-5-8;1-10-6-2-4-7(8,9)5-3-6;1-6(9)7-3-2-4-8-5-7/h9-14,19,21,25,27-28H,15-18,20,22H2,1-8H3,(H,39,43);6-11,16,18,23,25-26H,12-15,17,19H2,1-5H3,(H,36,40);6-11,16,18,22,24-25,34H,12-15,17,19H2,1-5H3,(H,35,38);5-12H,1-4H3;7-8H,5-6H2,1-4H3,(H,13,14);4-7H,11H2,1-3H3;6H,2-5H2;2-5H,1H3/b;;;19-13+;;;;/t27-,28-,34?;25-,26-,30?;24-,25-,29?;;7-,8-;;;/m111.1.../s1
• InChIKey: QYGVWARVTLMLLG-GQMANVIQSA-N
• XLogP: 27.89
• TPSA: 444.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2666.30
LogP ≤ 5	27.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone?

The IUPAC name of 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone (CID 167653726) is 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone.

What is the SMILES notation for 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone?

The canonical SMILES for 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone is C/C(=N\c1ccc(C(C)(C)C)cc1)c1cccnc1.CC(=O)c1cccnc1.CC(C)(C)c1ccc(N)cc1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2)C(C)(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)N(C#N)C1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2)C(C)(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)N(C(=O)OC(C)(C)C)C1.CO[C@@H]1C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.CO[C@H]1CN[C@@H](C(=O)N(c2ccc(C(C)(C)C)cc2)C(C)(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)C1.[C-]#[N+]C1CCC(F)(F)CC1.

What is the InChIKey of 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone?

The InChIKey is QYGVWARVTLMLLG-GQMANVIQSA-N. The full InChI is InChI=1S/C35H48F2N4O5.C31H39F2N5O3.C30H40F2N4O3.C17H20N2.C11H19NO5.C10H15N.C7H9F2N.C7H7NO/c1-32(2,3)23-11-13-26(14-12-23)41(29(42)28-20-27(45-8)22-40(28)31(44)46-33(4,5)6)34(7,24-10-9-19-38-21-24)30(43)39-25-15-17-35(36,37)18-16-25;1-29(2,3)21-8-10-24(11-9-21)38(27(39)26-17-25(41-5)19-37(26)20-34)30(4,22-7-6-16-35-18-22)28(40)36-23-12-14-31(32,33)15-13-23;1-28(2,3)20-8-10-23(11-9-20)36(26(37)25-17-24(39-5)19-34-25)29(4,21-7-6-16-33-18-21)27(38)35-22-12-14-30(31,32)15-13-22;1-13(14-6-5-11-18-12-14)19-16-9-7-15(8-10-16)17(2,3)4;1-11(2,3)17-10(15)12-6-7(16-4)5-8(12)9(13)14;1-10(2,3)8-4-6-9(11)7-5-8;1-10-6-2-4-7(8,9)5-3-6;1-6(9)7-3-2-4-8-5-7/h9-14,19,21,25,27-28H,15-18,20,22H2,1-8H3,(H,39,43);6-11,16,18,23,25-26H,12-15,17,19H2,1-5H3,(H,36,40);6-11,16,18,22,24-25,34H,12-15,17,19H2,1-5H3,(H,35,38);5-12H,1-4H3;7-8H,5-6H2,1-4H3,(H,13,14);4-7H,11H2,1-3H3;6H,2-5H2;2-5H,1H3/b;;;19-13+;;;;/t27-,28-,34?;25-,26-,30?;24-,25-,29?;;7-,8-;;;/m111.1.../s1.

What are the key properties of 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone?

4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone has a molecular weight of 2666.30 g/mol, XLogP of 27.89, 26 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide;N-(4-tert-butylphenyl)-1-pyridin-3-ylethanimine;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-pyridin-3-ylethanone is sourced from PubChem (CID 167653726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).