4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile

C35H31F6N3O — CID 58383569

IUPAC4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
SMILESCCCCCC1CCC(c2cnc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C35H31F6N3O/c1-2-3-4-5-21-6-8-22(9-7-21)26-19-43-34(44-20-26)23-11-13-28(30(37)14-23)25-15-31(38)33(32(39)16-25)35(40,41)45-27-12-10-24(18-42)29(36)17-27/h10-17,19-22H,2-9H2,1H3
InChIKeyUQETYVKLMHHEJO-UHFFFAOYSA-N
MW623.64 g/mol
LogP10.22
Rot. Bonds10

About 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile

4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile (PubChem CID 58383569) has the molecular formula C35H31F6N3O and a molecular weight of 623.64 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
PubChem CID58383569
Molecular FormulaC35H31F6N3O
Molecular Weight623.64 g/mol
Exact Mass623.24
IUPAC Name4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
SMILESCCCCCC1CCC(c2cnc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C35H31F6N3O/c1-2-3-4-5-21-6-8-22(9-7-21)26-19-43-34(44-20-26)23-11-13-28(30(37)14-23)25-15-31(38)33(32(39)16-25)35(40,41)45-27-12-10-24(18-42)29(36)17-27/h10-17,19-22H,2-9H2,1H3
InChIKeyUQETYVKLMHHEJO-UHFFFAOYSA-N
XLogP10.22
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.64
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
CID 58383698
2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
CID 58383611
2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
CID 58383462
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-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 59328460
2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383557
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene
CID 59328176
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 59329654
2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine
CID 58383523
2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 59330059
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]pyrimidine
CID 58383622

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile (CID 58383569) is 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile is CCCCCC1CCC(c2cnc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(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)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The InChIKey is UQETYVKLMHHEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F6N3O/c1-2-3-4-5-21-6-8-22(9-7-21)26-19-43-34(44-20-26)23-11-13-28(30(37)14-23)25-15-31(38)33(32(39)16-25)35(40,41)45-27-12-10-24(18-42)29(36)17-27/h10-17,19-22H,2-9H2,1H3.
What are the key properties of 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile has a molecular weight of 623.64 g/mol, XLogP of 10.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 58383569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).