2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine

C37H37F6NOS — CID 58383315

IUPAC2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(SCC)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C37H37F6NOS/c1-3-5-6-7-23-8-10-24(11-9-23)26-13-16-34(44-22-26)25-12-15-29(30(38)18-25)27-19-32(40)36(33(41)20-27)37(42,43)45-28-14-17-35(46-4-2)31(39)21-28/h12-24H,3-11H2,1-2H3
InChIKeySPKDQGBVEGBFRV-UHFFFAOYSA-N
MW657.76 g/mol
LogP12.07
Rot. Bonds12

About 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine

2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine (PubChem CID 58383315) has the molecular formula C37H37F6NOS and a molecular weight of 657.76 g/mol. Its IUPAC name is 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine.

Molecular Properties

Compound Name2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
PubChem CID58383315
Molecular FormulaC37H37F6NOS
Molecular Weight657.76 g/mol
Exact Mass657.25
IUPAC Name2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(SCC)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C37H37F6NOS/c1-3-5-6-7-23-8-10-24(11-9-23)26-13-16-34(44-22-26)25-12-15-29(30(38)18-25)27-19-32(40)36(33(41)20-27)37(42,43)45-28-14-17-35(46-4-2)31(39)21-28/h12-24H,3-11H2,1-2H3
InChIKeySPKDQGBVEGBFRV-UHFFFAOYSA-N
XLogP12.07
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 512.07
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

2-[2-Methyl-4-[2-phenyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984731
2-[2-Methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-2-(3,4,5-trifluorophenyl)ethyl]sulfanylphenoxy]acetic acid
CID 145984795
2-[4-[[3-Methyl-3-(4-methylsulfanylphenoxy)pyrrolidin-1-yl]methyl]phenyl]pyridine
CID 49792729
2-[(4-Methoxyphenyl)-(4-methylphenyl)sulfanylmethyl]pyridine
CID 45267684
2-[(4-Fluorophenyl)sulfanyl-(4-methoxyphenyl)methyl]pyridine
CID 71594972
2-[(4-Methoxyphenyl)-(o-tolylsulfanyl)methyl]pyridine
CID 71502321
2-[(4-Methoxyphenyl)-phenylsulfanyl-methyl]pyridine
CID 71502322
2-[4-[3-Fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine
CID 14496437
2-[4-[3-fluoro-4-[(5S)-5-methylheptoxy]phenyl]phenyl]-5-octylpyridine
CID 14496438
2-(2,6-Difluorophenyl)-4-[4-[6-(1,1,2-trifluoroethoxy)-3-pyridinyl]phenyl]-4,5-dihydro-1,3-thiazole
CID 18755930
2-(2-Fluoro-4-octylphenyl)-5-(4-heptoxyphenyl)pyridine
CID 19858847
2-(2-Fluoro-4-heptylphenyl)-5-(4-octoxyphenyl)pyridine
CID 19858930

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The IUPAC name of 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine (CID 58383315) is 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine.
What is the SMILES notation for 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The canonical SMILES for 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine is CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(SCC)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The InChIKey is SPKDQGBVEGBFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F6NOS/c1-3-5-6-7-23-8-10-24(11-9-23)26-13-16-34(44-22-26)25-12-15-29(30(38)18-25)27-19-32(40)36(33(41)20-27)37(42,43)45-28-14-17-35(46-4-2)31(39)21-28/h12-24H,3-11H2,1-2H3.
What are the key properties of 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine has a molecular weight of 657.76 g/mol, XLogP of 12.07, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine is sourced from PubChem (CID 58383315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).