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

C127H169F8N17O17 — CID 167542460

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

4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde (PubChem CID 167542460) has the molecular formula C127H169F8N17O17 and a molecular weight of 2357.83 g/mol. Its IUPAC name is 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde
• PubChem CID: 167542460
• Molecular Formula: C127H169F8N17O17
• Molecular Weight: 2357.83 g/mol
• Exact Mass: 2356.28
• IUPAC Name: 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde
• SMILES: CC(C)(C)c1ccc(N)cc1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2)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(=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(=O)NC2CCC(F)(F)CC2)c2cccnc2)C1.O=Cc1cccnc1.[C-]#[N+]C1CCC(F)(F)CC1
• InChI: InChI=1S/C34H46F2N4O5.C30H37F2N5O3.C29H38F2N4O3.C11H19NO5.C10H15N.C7H9F2N.C6H5NO/c1-32(2,3)23-10-12-25(13-11-23)40(30(42)27-19-26(44-7)21-39(27)31(43)45-33(4,5)6)28(22-9-8-18-37-20-22)29(41)38-24-14-16-34(35,36)17-15-24;1-29(2,3)21-7-9-23(10-8-21)37(28(39)25-16-24(40-4)18-36(25)19-33)26(20-6-5-15-34-17-20)27(38)35-22-11-13-30(31,32)14-12-22;1-28(2,3)20-7-9-22(10-8-20)35(27(37)24-16-23(38-4)18-33-24)25(19-6-5-15-32-17-19)26(36)34-21-11-13-29(30,31)14-12-21;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;8-5-6-2-1-3-7-4-6/h8-13,18,20,24,26-28H,14-17,19,21H2,1-7H3,(H,38,41);5-10,15,17,22,24-26H,11-14,16,18H2,1-4H3,(H,35,38);5-10,15,17,21,23-25,33H,11-14,16,18H2,1-4H3,(H,34,36);7-8H,5-6H2,1-4H3,(H,13,14);4-7H,11H2,1-3H3;6H,2-5H2;1-5H/t26-,27-,28?;24-,25-,26?;23-,24-,25?;7-,8-;;;/m1111.../s1
• InChIKey: BJGVGZGZWWZFMD-ZLNUHWDOSA-N
• XLogP: 22.45
• TPSA: 419.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2357.83
LogP ≤ 5	22.45
H-Bond Donors ≤ 5	6
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 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde?

The IUPAC name of 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde (CID 167542460) is 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde.

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

The canonical SMILES for 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde is CC(C)(C)c1ccc(N)cc1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2)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(=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(=O)NC2CCC(F)(F)CC2)c2cccnc2)C1.O=Cc1cccnc1.[C-]#[N+]C1CCC(F)(F)CC1.

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

The InChIKey is BJGVGZGZWWZFMD-ZLNUHWDOSA-N. The full InChI is InChI=1S/C34H46F2N4O5.C30H37F2N5O3.C29H38F2N4O3.C11H19NO5.C10H15N.C7H9F2N.C6H5NO/c1-32(2,3)23-10-12-25(13-11-23)40(30(42)27-19-26(44-7)21-39(27)31(43)45-33(4,5)6)28(22-9-8-18-37-20-22)29(41)38-24-14-16-34(35,36)17-15-24;1-29(2,3)21-7-9-23(10-8-21)37(28(39)25-16-24(40-4)18-36(25)19-33)26(20-6-5-15-34-17-20)27(38)35-22-11-13-30(31,32)14-12-22;1-28(2,3)20-7-9-22(10-8-20)35(27(37)24-16-23(38-4)18-33-24)25(19-6-5-15-32-17-19)26(36)34-21-11-13-29(30,31)14-12-21;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;8-5-6-2-1-3-7-4-6/h8-13,18,20,24,26-28H,14-17,19,21H2,1-7H3,(H,38,41);5-10,15,17,22,24-26H,11-14,16,18H2,1-4H3,(H,35,38);5-10,15,17,21,23-25,33H,11-14,16,18H2,1-4H3,(H,34,36);7-8H,5-6H2,1-4H3,(H,13,14);4-7H,11H2,1-3H3;6H,2-5H2;1-5H/t26-,27-,28?;24-,25-,26?;23-,24-,25?;7-,8-;;;/m1111.../s1.

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

4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde has a molecular weight of 2357.83 g/mol, XLogP of 22.45, 24 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butylaniline;tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;pyridine-3-carbaldehyde is sourced from PubChem (CID 167542460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).