6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine

C21H19F4NO3S — CID 143008915

IUPAC6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine
SMILESCCOc1cc(-c2ccc(S(C)(=O)=O)cc2)c(C2=CC=C(F)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C21H19F4NO3S/c1-3-29-18-12-17(13-6-10-16(11-7-13)30(2,27)28)19(20(26-18)21(23,24)25)14-4-8-15(22)9-5-14/h4,6-8,10-12H,3,5,9H2,1-2H3
InChIKeyPWBSWBXBQIBXRT-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.60
Rot. Bonds5

About 6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine

6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine (PubChem CID 143008915) has the molecular formula C21H19F4NO3S and a molecular weight of 441.45 g/mol. Its IUPAC name is 6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine
PubChem CID143008915
Molecular FormulaC21H19F4NO3S
Molecular Weight441.45 g/mol
Exact Mass441.10
IUPAC Name6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine
SMILESCCOc1cc(-c2ccc(S(C)(=O)=O)cc2)c(C2=CC=C(F)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C21H19F4NO3S/c1-3-29-18-12-17(13-6-10-16(11-7-13)30(2,27)28)19(20(26-18)21(23,24)25)14-4-8-15(22)9-5-14/h4,6-8,10-12H,3,5,9H2,1-2H3
InChIKeyPWBSWBXBQIBXRT-UHFFFAOYSA-N
XLogP5.60
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethylphenyl)-6-methoxy-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine
CID 23355281
[difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane
CID 142820889
[1,2-difluoro-1-[6-methoxy-4-(4-methylsulfonylphenyl)-3-(4-phosphanylphenyl)-2-pyridinyl]ethyl]phosphane
CID 143004384
(2R,3R)-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
CID 15887868
O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate
CID 18797540
1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene
CID 158321253
2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine
CID 22917249
4-chloro-6-ethoxy-2-(trifluoromethyl)pyrimidine
CID 106766587
3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid
CID 53228122
2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
CID 10453591
2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
CID 166189607
3-tert-butyl-6-ethoxy-2-(trifluoromethyl)pyridine
CID 146488321

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine?
The IUPAC name of 6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine (CID 143008915) is 6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine is CCOc1cc(-c2ccc(S(C)(=O)=O)cc2)c(C2=CC=C(F)CC2)c(C(F)(F)F)n1.
What is the InChIKey of 6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine?
The InChIKey is PWBSWBXBQIBXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4NO3S/c1-3-29-18-12-17(13-6-10-16(11-7-13)30(2,27)28)19(20(26-18)21(23,24)25)14-4-8-15(22)9-5-14/h4,6-8,10-12H,3,5,9H2,1-2H3.
What are the key properties of 6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine?
6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine has a molecular weight of 441.45 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-(4-fluorocyclohexa-1,3-dien-1-yl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 143008915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).