2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine

C39H36F9NO — CID 58383697

IUPAC2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(/C=C/CCc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C39H36F9NO/c1-2-3-4-7-23-10-12-25(13-11-23)26-14-15-36(49-22-26)27-18-30(40)29(31(41)19-27)9-6-5-8-24-16-32(42)37(33(43)17-24)39(47,48)50-28-20-34(44)38(46)35(45)21-28/h6,9,14-23,25H,2-5,7-8,10-13H2,1H3/b9-6+
InChIKeyVWHXVRVRVXVKHJ-RMKNXTFCSA-N
MW705.71 g/mol
LogP12.35
Rot. Bonds13

About 2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine

2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine (PubChem CID 58383697) has the molecular formula C39H36F9NO and a molecular weight of 705.71 g/mol. Its IUPAC name is 2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine.

Molecular Properties

Compound Name2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine
PubChem CID58383697
Molecular FormulaC39H36F9NO
Molecular Weight705.71 g/mol
Exact Mass705.27
IUPAC Name2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(/C=C/CCc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C39H36F9NO/c1-2-3-4-7-23-10-12-25(13-11-23)26-14-15-36(49-22-26)27-18-30(40)29(31(41)19-27)9-6-5-8-24-16-32(42)37(33(43)17-24)39(47,48)50-28-20-34(44)38(46)35(45)21-28/h6,9,14-23,25H,2-5,7-8,10-13H2,1H3/b9-6+
InChIKeyVWHXVRVRVXVKHJ-RMKNXTFCSA-N
XLogP12.35
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.71
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
CID 76772398
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383432
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]pyrimidine
CID 58383622
4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
CID 58383698
2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383557
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-octylcyclohexyl)phenyl]phenyl]benzene
CID 59328278
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene
CID 59328176
1-butyl-4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]cycloheptane
CID 118360348
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-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
CID 58383611
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 89280295
2-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 58077516

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The IUPAC name of 2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine (CID 58383697) is 2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine.
What is the SMILES notation for 2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The canonical SMILES for 2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine is CCCCCC1CCC(c2ccc(-c3cc(F)c(/C=C/CCc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The InChIKey is VWHXVRVRVXVKHJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C39H36F9NO/c1-2-3-4-7-23-10-12-25(13-11-23)26-14-15-36(49-22-26)27-18-30(40)29(31(41)19-27)9-6-5-8-24-16-32(42)37(33(43)17-24)39(47,48)50-28-20-34(44)38(46)35(45)21-28/h6,9,14-23,25H,2-5,7-8,10-13H2,1H3/b9-6+.
What are the key properties of 2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine has a molecular weight of 705.71 g/mol, XLogP of 12.35, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine is sourced from PubChem (CID 58383697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).