4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

C36H31F7N2O — CID 58383747

About 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (PubChem CID 58383747) has the molecular formula C36H31F7N2O and a molecular weight of 640.64 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
• PubChem CID: 58383747
• Molecular Formula: C36H31F7N2O
• Molecular Weight: 640.64 g/mol
• Exact Mass: 640.23
• IUPAC Name: 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(C#N)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
• InChI: InChI=1S/C36H31F7N2O/c1-2-3-4-5-21-6-8-22(9-7-21)24-11-13-34(45-20-24)23-10-12-27(29(37)14-23)25-15-32(40)35(33(41)16-25)36(42,43)46-26-17-30(38)28(19-44)31(39)18-26/h10-18,20-22H,2-9H2,1H3
• InChIKey: RQJJPWRHTZDHSQ-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 45.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.64
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?

The IUPAC name of 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (CID 58383747) is 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.

What is the SMILES notation for 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?

The canonical SMILES for 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(C#N)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.

What is the InChIKey of 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?

The InChIKey is RQJJPWRHTZDHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F7N2O/c1-2-3-4-5-21-6-8-22(9-7-21)24-11-13-34(45-20-24)23-10-12-27(29(37)14-23)25-15-32(40)35(33(41)16-25)36(42,43)46-26-17-30(38)28(19-44)31(39)18-26/h10-18,20-22H,2-9H2,1H3.

What are the key properties of 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?

4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile has a molecular weight of 640.64 g/mol, XLogP of 10.97, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is sourced from PubChem (CID 58383747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).