4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile

C36H32F6N2O — CID 58383698

IUPAC4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C36H32F6N2O/c1-2-3-4-5-22-6-8-23(9-7-22)26-12-15-34(44-21-26)27-17-32(39)35(33(40)18-27)36(41,42)45-28-13-14-29(31(38)19-28)24-10-11-25(20-43)30(37)16-24/h10-19,21-23H,2-9H2,1H3
InChIKeyAAMGXQWNKFKRIU-UHFFFAOYSA-N
MW622.65 g/mol
LogP10.83
Rot. Bonds10

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

4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile (PubChem CID 58383698) has the molecular formula C36H32F6N2O and a molecular weight of 622.65 g/mol. Its IUPAC name is 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
PubChem CID58383698
Molecular FormulaC36H32F6N2O
Molecular Weight622.65 g/mol
Exact Mass622.24
IUPAC Name4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C36H32F6N2O/c1-2-3-4-5-22-6-8-23(9-7-22)26-12-15-34(44-21-26)27-17-32(39)35(33(40)18-27)36(41,42)45-28-13-14-29(31(38)19-28)24-10-11-25(20-43)30(37)16-24/h10-19,21-23H,2-9H2,1H3
InChIKeyAAMGXQWNKFKRIU-UHFFFAOYSA-N
XLogP10.83
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 58383569
2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383557
2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
CID 58383611
4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile
CID 59328707
4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile
CID 59328029
2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
CID 58383462
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383432
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 59328460
2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 59330059
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene
CID 59328176
4-[4-[[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
CID 59328417
2-[[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 59328902

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile (CID 58383698) is 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile is CCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile?
The InChIKey is AAMGXQWNKFKRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F6N2O/c1-2-3-4-5-22-6-8-23(9-7-22)26-12-15-34(44-21-26)27-17-32(39)35(33(40)18-27)36(41,42)45-28-13-14-29(31(38)19-28)24-10-11-25(20-43)30(37)16-24/h10-19,21-23H,2-9H2,1H3.
What are the key properties of 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile?
4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile has a molecular weight of 622.65 g/mol, XLogP of 10.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 58383698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).