4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid

C60H62B4ClF18N9O5 — CID 162153392

About 4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid

4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid (PubChem CID 162153392) has the molecular formula C60H62B4ClF18N9O5 and a molecular weight of 1409.88 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid.

Molecular Properties

• Compound Name: 4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
• PubChem CID: 162153392
• Molecular Formula: C60H62B4ClF18N9O5
• Molecular Weight: 1409.88 g/mol
• Exact Mass: 1409.46
• IUPAC Name: 4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
• SMILES: CB(O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CB(O)N1CC=C(c2nccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.CB(O)N1CCC(c2nccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.FC(F)(F)c1cc(-c2ccnc(Cl)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C18H18BF6N3O.C18H16BF6N3O.C12H23B2NO3.C12H5ClF6N2/c2*1-19(29)28-6-3-11(4-7-28)16-26-5-2-15(27-16)12-8-13(17(20,21)22)10-14(9-12)18(23,24)25;1-11(2)12(3,4)18-14(17-11)10-6-8-15(9-7-10)13(5)16;13-10-20-2-1-9(21-10)6-3-7(11(14,15)16)5-8(4-6)12(17,18)19/h2,5,8-11,29H,3-4,6-7H2,1H3;2-3,5,8-10,29H,4,6-7H2,1H3;6,16H,7-9H2,1-5H3;1-5H
• InChIKey: ZLMWMQMRENAQOO-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 166.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.88
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid (CID 162153392) is 4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid.

What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid is CB(O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CB(O)N1CC=C(c2nccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.CB(O)N1CCC(c2nccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.FC(F)(F)c1cc(-c2ccnc(Cl)n2)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

The InChIKey is ZLMWMQMRENAQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BF6N3O.C18H16BF6N3O.C12H23B2NO3.C12H5ClF6N2/c2*1-19(29)28-6-3-11(4-7-28)16-26-5-2-15(27-16)12-8-13(17(20,21)22)10-14(9-12)18(23,24)25;1-11(2)12(3,4)18-14(17-11)10-6-8-15(9-7-10)13(5)16;13-10-20-2-1-9(21-10)6-3-7(11(14,15)16)5-8(4-6)12(17,18)19/h2,5,8-11,29H,3-4,6-7H2,1H3;2-3,5,8-10,29H,4,6-7H2,1H3;6,16H,7-9H2,1-5H3;1-5H.

What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid has a molecular weight of 1409.88 g/mol, XLogP of 15.05, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid is sourced from PubChem (CID 162153392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).