tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane

C113H165ClF10IN15O21 — CID 158710672

About tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane

tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane (PubChem CID 158710672) has the molecular formula C113H165ClF10IN15O21 and a molecular weight of 2421.98 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane
• PubChem CID: 158710672
• Molecular Formula: C113H165ClF10IN15O21
• Molecular Weight: 2421.98 g/mol
• Exact Mass: 2420.09
• IUPAC Name: tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane
• SMILES: C.C.C.CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N1CCCC(I)C1=O.CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N1CCCC(Nc2cc(F)cc(Cl)c2)C1=O.CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N1CCCCC1=O.CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@@H](N2CCCC(Nc3cc(F)cc(C(F)(F)F)c3)C2=O)C1.CC(C)(C)OC(=O)N1CC[C@H](C(N)=O)[C@@H](N2CCCC(Nc3cc(F)cc(C(F)(F)F)c3)C2=O)C1.Cc1cc(N)cc(F)c1
• InChI: InChI=1S/C23H31ClFN3O4.C23H30F4N4O4.C23H29F4N3O5.C17H27IN2O4.C17H28N2O4.C7H8FN.3CH4/c1-14(29)18-7-9-27(22(31)32-23(2,3)4)13-20(18)28-8-5-6-19(21(28)30)26-17-11-15(24)10-16(25)12-17;1-22(2,3)35-21(34)30-8-6-16(19(28)32)18(12-30)31-7-4-5-17(20(31)33)29-15-10-13(23(25,26)27)9-14(24)11-15;1-22(2,3)35-21(34)29-8-6-16(20(32)33)18(12-29)30-7-4-5-17(19(30)31)28-15-10-13(23(25,26)27)9-14(24)11-15;1-11(21)12-7-9-19(16(23)24-17(2,3)4)10-14(12)20-8-5-6-13(18)15(20)22;1-12(20)13-8-10-18(16(22)23-17(2,3)4)11-14(13)19-9-6-5-7-15(19)21;1-5-2-6(8)4-7(9)3-5;;;/h10-12,18-20,26H,5-9,13H2,1-4H3;9-11,16-18,29H,4-8,12H2,1-3H3,(H2,28,32);9-11,16-18,28H,4-8,12H2,1-3H3,(H,32,33);12-14H,5-10H2,1-4H3;13-14H,5-11H2,1-4H3;2-4H,9H2,1H3;3*1H4/t18-,19?,20+;2*16-,17?,18-;12-,13?,14+;13-,14+;;;;/m10011..../s1
• InChIKey: IIRFTHWMIIWGMV-UBYLWYKNSA-N
• XLogP: 19.88
• TPSA: 442.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2421.98
LogP ≤ 5	19.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane?

The IUPAC name of tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane (CID 158710672) is tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane.

What is the SMILES notation for tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane?

The canonical SMILES for tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane is C.C.C.CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N1CCCC(I)C1=O.CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N1CCCC(Nc2cc(F)cc(Cl)c2)C1=O.CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N1CCCCC1=O.CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@@H](N2CCCC(Nc3cc(F)cc(C(F)(F)F)c3)C2=O)C1.CC(C)(C)OC(=O)N1CC[C@H](C(N)=O)[C@@H](N2CCCC(Nc3cc(F)cc(C(F)(F)F)c3)C2=O)C1.Cc1cc(N)cc(F)c1.

What is the InChIKey of tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane?

The InChIKey is IIRFTHWMIIWGMV-UBYLWYKNSA-N. The full InChI is InChI=1S/C23H31ClFN3O4.C23H30F4N4O4.C23H29F4N3O5.C17H27IN2O4.C17H28N2O4.C7H8FN.3CH4/c1-14(29)18-7-9-27(22(31)32-23(2,3)4)13-20(18)28-8-5-6-19(21(28)30)26-17-11-15(24)10-16(25)12-17;1-22(2,3)35-21(34)30-8-6-16(19(28)32)18(12-30)31-7-4-5-17(20(31)33)29-15-10-13(23(25,26)27)9-14(24)11-15;1-22(2,3)35-21(34)29-8-6-16(20(32)33)18(12-29)30-7-4-5-17(19(30)31)28-15-10-13(23(25,26)27)9-14(24)11-15;1-11(21)12-7-9-19(16(23)24-17(2,3)4)10-14(12)20-8-5-6-13(18)15(20)22;1-12(20)13-8-10-18(16(22)23-17(2,3)4)11-14(13)19-9-6-5-7-15(19)21;1-5-2-6(8)4-7(9)3-5;;;/h10-12,18-20,26H,5-9,13H2,1-4H3;9-11,16-18,29H,4-8,12H2,1-3H3,(H2,28,32);9-11,16-18,28H,4-8,12H2,1-3H3,(H,32,33);12-14H,5-10H2,1-4H3;13-14H,5-11H2,1-4H3;2-4H,9H2,1H3;3*1H4/t18-,19?,20+;2*16-,17?,18-;12-,13?,14+;13-,14+;;;;/m10011..../s1.

What are the key properties of tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane?

tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane has a molecular weight of 2421.98 g/mol, XLogP of 19.88, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-4-acetyl-3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(3-iodo-2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-acetyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R,4S)-4-carbamoyl-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-1-carboxylate;3-fluoro-5-methylaniline;(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methane is sourced from PubChem (CID 158710672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).