3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole

C70H67Cl2F3N14O6 — CID 157387758

About 3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole

3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole (PubChem CID 157387758) has the molecular formula C70H67Cl2F3N14O6 and a molecular weight of 1328.30 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole
• PubChem CID: 157387758
• Molecular Formula: C70H67Cl2F3N14O6
• Molecular Weight: 1328.30 g/mol
• Exact Mass: 1326.47
• IUPAC Name: 3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole
• SMILES: Cc1cccc(N2CCN(c3noc4ccccc34)CC2)c1C.Clc1ccccc1N1CCN(c2noc3ccccc23)CC1.O=C(O)c1cnc(N2CCN(c3noc4ccc(C(F)(F)F)cc34)CC2)c(Cl)c1.c1ccc(N2CCN(c3noc4ccccc34)CC2)nc1
• InChI: InChI=1S/C19H21N3O.C18H14ClF3N4O3.C17H16ClN3O.C16H16N4O/c1-14-6-5-8-17(15(14)2)21-10-12-22(13-11-21)19-16-7-3-4-9-18(16)23-20-19;19-13-7-10(17(27)28)9-23-16(13)26-5-3-25(4-6-26)15-12-8-11(18(20,21)22)1-2-14(12)29-24-15;18-14-6-2-3-7-15(14)20-9-11-21(12-10-20)17-13-5-1-4-8-16(13)22-19-17;1-2-6-14-13(5-1)16(18-21-14)20-11-9-19(10-12-20)15-7-3-4-8-17-15/h3-9H,10-13H2,1-2H3;1-2,7-9H,3-6H2,(H,27,28);1-8H,9-12H2;1-8H,9-12H2
• InChIKey: BLPZRWCSIPJWIA-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 193.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.30
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole?

The IUPAC name of 3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole (CID 157387758) is 3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole.

What is the SMILES notation for 3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole?

The canonical SMILES for 3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole is Cc1cccc(N2CCN(c3noc4ccccc34)CC2)c1C.Clc1ccccc1N1CCN(c2noc3ccccc23)CC1.O=C(O)c1cnc(N2CCN(c3noc4ccc(C(F)(F)F)cc34)CC2)c(Cl)c1.c1ccc(N2CCN(c3noc4ccccc34)CC2)nc1.

What is the InChIKey of 3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole?

The InChIKey is BLPZRWCSIPJWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O.C18H14ClF3N4O3.C17H16ClN3O.C16H16N4O/c1-14-6-5-8-17(15(14)2)21-10-12-22(13-11-21)19-16-7-3-4-9-18(16)23-20-19;19-13-7-10(17(27)28)9-23-16(13)26-5-3-25(4-6-26)15-12-8-11(18(20,21)22)1-2-14(12)29-24-15;18-14-6-2-3-7-15(14)20-9-11-21(12-10-20)17-13-5-1-4-8-16(13)22-19-17;1-2-6-14-13(5-1)16(18-21-14)20-11-9-19(10-12-20)15-7-3-4-8-17-15/h3-9H,10-13H2,1-2H3;1-2,7-9H,3-6H2,(H,27,28);1-8H,9-12H2;1-8H,9-12H2.

What are the key properties of 3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole?

3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole has a molecular weight of 1328.30 g/mol, XLogP of 14.05, 9 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-chlorophenyl)piperazin-1-yl]-1,2-benzoxazole;5-chloro-6-[4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2-benzoxazole;3-(4-pyridin-2-ylpiperazin-1-yl)-1,2-benzoxazole is sourced from PubChem (CID 157387758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).