[2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate

C26H21F3N2O5S — CID 135235673

IUPAC[2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate
SMILESCOc1ccncc1-c1cccnc1Oc1ccc(C(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C26H21F3N2O5S/c1-17-5-11-20(12-6-17)37(32,33)36-24(26(27,28)29)18-7-9-19(10-8-18)35-25-21(4-3-14-31-25)22-16-30-15-13-23(22)34-2/h3-16,24H,1-2H3
InChIKeyFXHULRYKEVEIGM-UHFFFAOYSA-N
MW530.52 g/mol
LogP6.26
Rot. Bonds8

About [2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate

[2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate (PubChem CID 135235673) has the molecular formula C26H21F3N2O5S and a molecular weight of 530.52 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate
PubChem CID135235673
Molecular FormulaC26H21F3N2O5S
Molecular Weight530.52 g/mol
Exact Mass530.11
IUPAC Name[2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate
SMILESCOc1ccncc1-c1cccnc1Oc1ccc(C(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C26H21F3N2O5S/c1-17-5-11-20(12-6-17)37(32,33)36-24(26(27,28)29)18-7-9-19(10-8-18)35-25-21(4-3-14-31-25)22-16-30-15-13-23(22)34-2/h3-16,24H,1-2H3
InChIKeyFXHULRYKEVEIGM-UHFFFAOYSA-N
XLogP6.26
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-(3,4-dimethylphenoxy)-3-(4-methoxy-3-pyridinyl)pyridine
CID 135235930
[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanol
CID 135235744
3-(4-methyl-3-pyridinyl)-2-[4-(trifluoromethoxy)phenoxy]pyridine
CID 135246990
2-(1,1-difluoro-2-methoxyethyl)-5-[[3-(2-methoxy-3-pyridinyl)-2-pyridinyl]oxy]pyridine
CID 135235764
3-[2-[4-(1,1-difluoroethyl)phenoxy]-3-pyridinyl]-4-methoxy-5-methylpyridine
CID 135246966
5-fluoro-2-methoxy-3-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]pyridine
CID 135235911
[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate
CID 159832326
(3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate
CID 87551822
5-chloro-3-[2-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-3-pyridinyl]-2-methoxypyridine
CID 135246741
2-(4-methoxy-3-pyridinyl)-5-methylpyridine
CID 91514165
5-(4-fluoro-2-methoxyphenyl)-4-(4-methylphenoxy)pyrimidine
CID 135246927
3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid
CID 129061748

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate (CID 135235673) is [2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate is COc1ccncc1-c1cccnc1Oc1ccc(C(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1.
What is the InChIKey of [2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate?
The InChIKey is FXHULRYKEVEIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O5S/c1-17-5-11-20(12-6-17)37(32,33)36-24(26(27,28)29)18-7-9-19(10-8-18)35-25-21(4-3-14-31-25)22-16-30-15-13-23(22)34-2/h3-16,24H,1-2H3.
What are the key properties of [2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate?
[2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate has a molecular weight of 530.52 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-[4-[[3-(4-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135235673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).