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

C153H199F11N22O20S — CID 167568116

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

4-tert-butylaniline;tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate;bis((3R)-N-(4-tert-butylphenyl)-4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide);(3R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;methyl thiohypofluorite;pyridine-3-carbaldehyde (PubChem CID 167568116) has the molecular formula C153H199F11N22O20S and a molecular weight of 2907.45 g/mol. Its IUPAC name is 4-tert-butylaniline;tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate;bis((3R)-N-(4-tert-butylphenyl)-4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide);(3R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;methyl thiohypofluorite;pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-tert-butylaniline;tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate;bis((3R)-N-(4-tert-butylphenyl)-4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide);(3R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;methyl thiohypofluorite;pyridine-3-carbaldehyde
• PubChem CID: 167568116
• Molecular Formula: C153H199F11N22O20S
• Molecular Weight: 2907.45 g/mol
• Exact Mass: 2905.48
• IUPAC Name: 4-tert-butylaniline;tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate;bis((3R)-N-(4-tert-butylphenyl)-4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide);(3R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;methyl thiohypofluorite;pyridine-3-carbaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCOC[C@@H]1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1.CC(C)(C)OC(=O)N1CCOC[C@@H]1C(=O)O.CC(C)(C)c1ccc(N(C(=O)[C@H]2COCCN2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)cc1.CC(C)(C)c1ccc(N(C(=O)[C@H]2COCCN2C#N)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)cc1.CC(C)(C)c1ccc(N(C(=O)[C@H]2COCCN2C#N)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)cc1.CC(C)(C)c1ccc(N)cc1.CSF.O=Cc1cccnc1.[C-]#[N+]C1CCC(F)(F)CC1
• InChI: InChI=1S/C33H44F2N4O5.2C29H35F2N5O3.C28H36F2N4O3.C10H17NO5.C10H15N.C7H9F2N.C6H5NO.CH3FS/c1-31(2,3)23-9-11-25(12-10-23)39(29(41)26-21-43-19-18-38(26)30(42)44-32(4,5)6)27(22-8-7-17-36-20-22)28(40)37-24-13-15-33(34,35)16-14-24;2*1-28(2,3)21-6-8-23(9-7-21)36(27(38)24-18-39-16-15-35(24)19-32)25(20-5-4-14-33-17-20)26(37)34-22-10-12-29(30,31)13-11-22;1-27(2,3)20-6-8-22(9-7-20)34(26(36)23-18-37-16-15-32-23)24(19-5-4-14-31-17-19)25(35)33-21-10-12-28(29,30)13-11-21;1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13;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;1-3-2/h7-12,17,20,24,26-27H,13-16,18-19,21H2,1-6H3,(H,37,40);2*4-9,14,17,22,24-25H,10-13,15-16,18H2,1-3H3,(H,34,37);4-9,14,17,21,23-24,32H,10-13,15-16,18H2,1-3H3,(H,33,35);7H,4-6H2,1-3H3,(H,12,13);4-7H,11H2,1-3H3;6H,2-5H2;1-5H;1H3/t26-,27?;2*24-,25?;23-,24?;7-;;;;/m11111..../s1
• InChIKey: FNVYILJBHBPXHB-VYBOTWNISA-N
• XLogP: 26.46
• TPSA: 518.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2907.45
LogP ≤ 5	26.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

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 (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate;bis((3R)-N-(4-tert-butylphenyl)-4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide);(3R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;methyl thiohypofluorite;pyridine-3-carbaldehyde?

The IUPAC name of 4-tert-butylaniline;tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate;bis((3R)-N-(4-tert-butylphenyl)-4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide);(3R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;methyl thiohypofluorite;pyridine-3-carbaldehyde (CID 167568116) is 4-tert-butylaniline;tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate;bis((3R)-N-(4-tert-butylphenyl)-4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide);(3R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;methyl thiohypofluorite;pyridine-3-carbaldehyde.

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

The canonical SMILES for 4-tert-butylaniline;tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate;bis((3R)-N-(4-tert-butylphenyl)-4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide);(3R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;methyl thiohypofluorite;pyridine-3-carbaldehyde is CC(C)(C)OC(=O)N1CCOC[C@@H]1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1.CC(C)(C)OC(=O)N1CCOC[C@@H]1C(=O)O.CC(C)(C)c1ccc(N(C(=O)[C@H]2COCCN2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)cc1.CC(C)(C)c1ccc(N(C(=O)[C@H]2COCCN2C#N)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)cc1.CC(C)(C)c1ccc(N(C(=O)[C@H]2COCCN2C#N)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)cc1.CC(C)(C)c1ccc(N)cc1.CSF.O=Cc1cccnc1.[C-]#[N+]C1CCC(F)(F)CC1.

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

The InChIKey is FNVYILJBHBPXHB-VYBOTWNISA-N. The full InChI is InChI=1S/C33H44F2N4O5.2C29H35F2N5O3.C28H36F2N4O3.C10H17NO5.C10H15N.C7H9F2N.C6H5NO.CH3FS/c1-31(2,3)23-9-11-25(12-10-23)39(29(41)26-21-43-19-18-38(26)30(42)44-32(4,5)6)27(22-8-7-17-36-20-22)28(40)37-24-13-15-33(34,35)16-14-24;2*1-28(2,3)21-6-8-23(9-7-21)36(27(38)24-18-39-16-15-35(24)19-32)25(20-5-4-14-33-17-20)26(37)34-22-10-12-29(30,31)13-11-22;1-27(2,3)20-6-8-22(9-7-20)34(26(36)23-18-37-16-15-32-23)24(19-5-4-14-31-17-19)25(35)33-21-10-12-28(29,30)13-11-21;1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13;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;1-3-2/h7-12,17,20,24,26-27H,13-16,18-19,21H2,1-6H3,(H,37,40);2*4-9,14,17,22,24-25H,10-13,15-16,18H2,1-3H3,(H,34,37);4-9,14,17,21,23-24,32H,10-13,15-16,18H2,1-3H3,(H,33,35);7H,4-6H2,1-3H3,(H,12,13);4-7H,11H2,1-3H3;6H,2-5H2;1-5H;1H3/t26-,27?;2*24-,25?;23-,24?;7-;;;;/m11111..../s1.

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

4-tert-butylaniline;tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate;bis((3R)-N-(4-tert-butylphenyl)-4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide);(3R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;methyl thiohypofluorite;pyridine-3-carbaldehyde has a molecular weight of 2907.45 g/mol, XLogP of 26.46, 26 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butylaniline;tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate;bis((3R)-N-(4-tert-butylphenyl)-4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide);(3R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]morpholine-3-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;methyl thiohypofluorite;pyridine-3-carbaldehyde is sourced from PubChem (CID 167568116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).