2-bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile

C60H59BrF12N10O2 — CID 159850480

About 2-bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile

2-bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile (PubChem CID 159850480) has the molecular formula C60H59BrF12N10O2 and a molecular weight of 1260.08 g/mol. Its IUPAC name is 2-bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile
• PubChem CID: 159850480
• Molecular Formula: C60H59BrF12N10O2
• Molecular Weight: 1260.08 g/mol
• Exact Mass: 1258.38
• IUPAC Name: 2-bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile
• SMILES: FC(F)(F)c1ccc(Br)nc1.N#Cc1ccc(CC2CCC(Oc3cncc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)c3)CC2)cc1C(F)(F)F.N#Cc1ccc(CC2CCC(Oc3cncc(N4CCNCC4)c3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C30H29F6N5O.C24H27F3N4O.C6H3BrF3N/c31-29(32,33)23-5-8-28(39-17-23)41-11-9-40(10-12-41)24-15-26(19-38-18-24)42-25-6-2-20(3-7-25)13-21-1-4-22(16-37)27(14-21)30(34,35)36;25-24(26,27)23-12-18(1-4-19(23)14-28)11-17-2-5-21(6-3-17)32-22-13-20(15-30-16-22)31-9-7-29-8-10-31;7-5-2-1-4(3-11-5)6(8,9)10/h1,4-5,8,14-15,17-20,25H,2-3,6-7,9-13H2;1,4,12-13,15-17,21,29H,2-3,5-11H2;1-3H
• InChIKey: NPWDMYHCNFZXHV-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 139.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.08
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile?

The IUPAC name of 2-bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile (CID 159850480) is 2-bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile.

What is the SMILES notation for 2-bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile?

The canonical SMILES for 2-bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile is FC(F)(F)c1ccc(Br)nc1.N#Cc1ccc(CC2CCC(Oc3cncc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)c3)CC2)cc1C(F)(F)F.N#Cc1ccc(CC2CCC(Oc3cncc(N4CCNCC4)c3)CC2)cc1C(F)(F)F.

What is the InChIKey of 2-bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile?

The InChIKey is NPWDMYHCNFZXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N5O.C24H27F3N4O.C6H3BrF3N/c31-29(32,33)23-5-8-28(39-17-23)41-11-9-40(10-12-41)24-15-26(19-38-18-24)42-25-6-2-20(3-7-25)13-21-1-4-22(16-37)27(14-21)30(34,35)36;25-24(26,27)23-12-18(1-4-19(23)14-28)11-17-2-5-21(6-3-17)32-22-13-20(15-30-16-22)31-9-7-29-8-10-31;7-5-2-1-4(3-11-5)6(8,9)10/h1,4-5,8,14-15,17-20,25H,2-3,6-7,9-13H2;1,4,12-13,15-17,21,29H,2-3,5-11H2;1-3H.

What are the key properties of 2-bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile?

2-bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile has a molecular weight of 1260.08 g/mol, XLogP of 14.32, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile is sourced from PubChem (CID 159850480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).