3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine

C19H17ClF5NO2S — CID 138712387

IUPAC3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine
SMILESCC1(Sc2cccc(C(F)(F)F)c2)CCOC(c2ncc(OC(F)F)cc2Cl)C1
InChIInChI=1S/C19H17ClF5NO2S/c1-18(29-13-4-2-3-11(7-13)19(23,24)25)5-6-27-15(9-18)16-14(20)8-12(10-26-16)28-17(21)22/h2-4,7-8,10,15,17H,5-6,9H2,1H3
InChIKeyAUTXEKFHIAPAKG-UHFFFAOYSA-N
MW453.86 g/mol
LogP6.76
Rot. Bonds5

About 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine

3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine (PubChem CID 138712387) has the molecular formula C19H17ClF5NO2S and a molecular weight of 453.86 g/mol. Its IUPAC name is 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine.

Molecular Properties

Compound Name3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine
PubChem CID138712387
Molecular FormulaC19H17ClF5NO2S
Molecular Weight453.86 g/mol
Exact Mass453.06
IUPAC Name3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine
SMILESCC1(Sc2cccc(C(F)(F)F)c2)CCOC(c2ncc(OC(F)F)cc2Cl)C1
InChIInChI=1S/C19H17ClF5NO2S/c1-18(29-13-4-2-3-11(7-13)19(23,24)25)5-6-27-15(9-18)16-14(20)8-12(10-26-16)28-17(21)22/h2-4,7-8,10,15,17H,5-6,9H2,1H3
InChIKeyAUTXEKFHIAPAKG-UHFFFAOYSA-N
XLogP6.76
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.86
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine
CID 11430498
3-Allyloxy-2-[[(4-chlorophenyl)thio]-(2,5-difluorophenyl)methyl]pyridine
CID 23114632
2-{[(4-Chlorophenyl)sulfanyl](2,5-difluorophenyl)methyl}-3-methoxypyridine
CID 23114672
2-[(4-Chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-methoxypyridine
CID 23114769
3-Chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434209
3-Chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434231
3-chloro-2-(4-methyl-4-((3-(trifluoromethyl)phenyl)-sulfonyl)tetrahydro-2H-pyran-2-yl)-5-(methylsulfonyl)pyridine
CID 118434247
3-Chloro-5-methylsulfinyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434250
3-chloro-2-(4-((3-(difluoromethoxy)phenyl)sulfonyl)-4-methyltetrahydro-2H-pyran-2-yl)-5-(methylthio)pyridine
CID 118434252
5-chloro-2-(4-((3-(trifluoromethyl)phenyl)thio)tetrahydro-2H-pyran-2-yl)pyridine
CID 118434258
5-Chloro-3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434262
3-chloro-5-cyclopropyl-2-(4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-yl)pyridine
CID 118434267

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine?
The IUPAC name of 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine (CID 138712387) is 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine.
What is the SMILES notation for 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine?
The canonical SMILES for 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine is CC1(Sc2cccc(C(F)(F)F)c2)CCOC(c2ncc(OC(F)F)cc2Cl)C1.
What is the InChIKey of 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine?
The InChIKey is AUTXEKFHIAPAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF5NO2S/c1-18(29-13-4-2-3-11(7-13)19(23,24)25)5-6-27-15(9-18)16-14(20)8-12(10-26-16)28-17(21)22/h2-4,7-8,10,15,17H,5-6,9H2,1H3.
What are the key properties of 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine?
3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine has a molecular weight of 453.86 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine is sourced from PubChem (CID 138712387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).