5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]methanone;tert-butyl 4-(2-chloro-5-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-chloro-5-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-2-cyclohexyl-4-fluorobenzene;1-chloro-4-fluoro-2-iodobenzene;methane;2,2,2-trifluoroacetaldehyde

C118H137BCl5F9IN7O20 — CID 160527859

About 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]methanone;tert-butyl 4-(2-chloro-5-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-chloro-5-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-2-cyclohexyl-4-fluorobenzene;1-chloro-4-fluoro-2-iodobenzene;methane;2,2,2-trifluoroacetaldehyde

5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]methanone;tert-butyl 4-(2-chloro-5-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-chloro-5-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-2-cyclohexyl-4-fluorobenzene;1-chloro-4-fluoro-2-iodobenzene;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 160527859) has the molecular formula C118H137BCl5F9IN7O20 and a molecular weight of 2459.39 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]methanone;tert-butyl 4-(2-chloro-5-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-chloro-5-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-2-cyclohexyl-4-fluorobenzene;1-chloro-4-fluoro-2-iodobenzene;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]methanone;tert-butyl 4-(2-chloro-5-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-chloro-5-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-2-cyclohexyl-4-fluorobenzene;1-chloro-4-fluoro-2-iodobenzene;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160527859
• Molecular Formula: C118H137BCl5F9IN7O20
• Molecular Weight: 2459.39 g/mol
• Exact Mass: 2455.74
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]methanone;tert-butyl 4-(2-chloro-5-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-chloro-5-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-2-cyclohexyl-4-fluorobenzene;1-chloro-4-fluoro-2-iodobenzene;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc(F)ccc2Cl)CC1.CC(C)(C)OC(=O)N1CCC(c2cc(F)ccc2Cl)CC1.CC(C)(C)OC(=O)N1CCC(c2cccc(F)c2)CC1.Fc1ccc(Cl)c(C2CCCCC2)c1.Fc1ccc(Cl)c(I)c1.O=C(O)c1cc(-c2ccc3c(c2)OCO3)on1.O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCC(c2cc(F)ccc2Cl)CC1.O=CC(F)(F)F
• InChI: InChI=1S/C22H18ClFN2O4.C16H28BNO4.C16H21ClFNO2.C16H19ClFNO2.C16H22FNO2.C12H14ClF.C11H7NO5.C6H3ClFI.C2HF3O.CH4/c23-17-3-2-15(24)10-16(17)13-5-7-26(8-6-13)22(27)18-11-20(30-25-18)14-1-4-19-21(9-14)29-12-28-19;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;2*1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-10-12(18)4-5-14(13)17;1-16(2,3)20-15(19)18-9-7-12(8-10-18)13-5-4-6-14(17)11-13;13-12-7-6-10(14)8-11(12)9-4-2-1-3-5-9;13-11(14)7-4-9(17-12-7)6-1-2-8-10(3-6)16-5-15-8;7-5-2-1-4(8)3-6(5)9;3-2(4,5)1-6;/h1-4,9-11,13H,5-8,12H2;8H,9-11H2,1-7H3;4-5,10-11H,6-9H2,1-3H3;4-6,10H,7-9H2,1-3H3;4-6,11-12H,7-10H2,1-3H3;6-9H,1-5H2;1-4H,5H2,(H,13,14);1-3H;1H;1H4
• InChIKey: QVDKPDLFMJLCRT-UHFFFAOYSA-N
• XLogP: 31.87
• TPSA: 300.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2459.39
LogP ≤ 5	31.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]methanone;tert-butyl 4-(2-chloro-5-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-chloro-5-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-2-cyclohexyl-4-fluorobenzene;1-chloro-4-fluoro-2-iodobenzene;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]methanone;tert-butyl 4-(2-chloro-5-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-chloro-5-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-2-cyclohexyl-4-fluorobenzene;1-chloro-4-fluoro-2-iodobenzene;methane;2,2,2-trifluoroacetaldehyde (CID 160527859) is 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]methanone;tert-butyl 4-(2-chloro-5-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-chloro-5-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-2-cyclohexyl-4-fluorobenzene;1-chloro-4-fluoro-2-iodobenzene;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]methanone;tert-butyl 4-(2-chloro-5-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-chloro-5-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-2-cyclohexyl-4-fluorobenzene;1-chloro-4-fluoro-2-iodobenzene;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]methanone;tert-butyl 4-(2-chloro-5-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-chloro-5-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-2-cyclohexyl-4-fluorobenzene;1-chloro-4-fluoro-2-iodobenzene;methane;2,2,2-trifluoroacetaldehyde is C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc(F)ccc2Cl)CC1.CC(C)(C)OC(=O)N1CCC(c2cc(F)ccc2Cl)CC1.CC(C)(C)OC(=O)N1CCC(c2cccc(F)c2)CC1.Fc1ccc(Cl)c(C2CCCCC2)c1.Fc1ccc(Cl)c(I)c1.O=C(O)c1cc(-c2ccc3c(c2)OCO3)on1.O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCC(c2cc(F)ccc2Cl)CC1.O=CC(F)(F)F.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]methanone;tert-butyl 4-(2-chloro-5-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-chloro-5-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-2-cyclohexyl-4-fluorobenzene;1-chloro-4-fluoro-2-iodobenzene;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is QVDKPDLFMJLCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4.C16H28BNO4.C16H21ClFNO2.C16H19ClFNO2.C16H22FNO2.C12H14ClF.C11H7NO5.C6H3ClFI.C2HF3O.CH4/c23-17-3-2-15(24)10-16(17)13-5-7-26(8-6-13)22(27)18-11-20(30-25-18)14-1-4-19-21(9-14)29-12-28-19;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;2*1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-10-12(18)4-5-14(13)17;1-16(2,3)20-15(19)18-9-7-12(8-10-18)13-5-4-6-14(17)11-13;13-12-7-6-10(14)8-11(12)9-4-2-1-3-5-9;13-11(14)7-4-9(17-12-7)6-1-2-8-10(3-6)16-5-15-8;7-5-2-1-4(8)3-6(5)9;3-2(4,5)1-6;/h1-4,9-11,13H,5-8,12H2;8H,9-11H2,1-7H3;4-5,10-11H,6-9H2,1-3H3;4-6,10H,7-9H2,1-3H3;4-6,11-12H,7-10H2,1-3H3;6-9H,1-5H2;1-4H,5H2,(H,13,14);1-3H;1H;1H4.

What are the key properties of 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]methanone;tert-butyl 4-(2-chloro-5-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-chloro-5-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-2-cyclohexyl-4-fluorobenzene;1-chloro-4-fluoro-2-iodobenzene;methane;2,2,2-trifluoroacetaldehyde?

5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]methanone;tert-butyl 4-(2-chloro-5-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-chloro-5-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-2-cyclohexyl-4-fluorobenzene;1-chloro-4-fluoro-2-iodobenzene;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 2459.39 g/mol, XLogP of 31.87, 10 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]methanone;tert-butyl 4-(2-chloro-5-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2-chloro-5-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-chloro-2-cyclohexyl-4-fluorobenzene;1-chloro-4-fluoro-2-iodobenzene;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160527859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).