[3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol

C22H19F4NO6S — CID 21262801

IUPAC[3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol
SMILESCS(=O)(=O)c1ccc(COc2ccc(C(O)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1
InChIInChI=1S/C22H19F4NO6S/c1-34(29,30)16-6-2-13(3-7-16)12-31-19-9-5-15(11-27-19)20(28)14-4-8-17(32-21(23)24)18(10-14)33-22(25)26/h2-11,20-22,28H,12H2,1H3
InChIKeyKJTVRJOSNQCRKK-UHFFFAOYSA-N
MW501.45 g/mol
LogP4.35
Rot. Bonds10

About [3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol

[3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol (PubChem CID 21262801) has the molecular formula C22H19F4NO6S and a molecular weight of 501.45 g/mol. Its IUPAC name is [3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol
PubChem CID21262801
Molecular FormulaC22H19F4NO6S
Molecular Weight501.45 g/mol
Exact Mass501.09
IUPAC Name[3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol
SMILESCS(=O)(=O)c1ccc(COc2ccc(C(O)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1
InChIInChI=1S/C22H19F4NO6S/c1-34(29,30)16-6-2-13(3-7-16)12-31-19-9-5-15(11-27-19)20(28)14-4-8-17(32-21(23)24)18(10-14)33-22(25)26/h2-11,20-22,28H,12H2,1H3
InChIKeyKJTVRJOSNQCRKK-UHFFFAOYSA-N
XLogP4.35
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3,4-dimethoxyphenyl)-[6-[(4-methylsulfanylphenyl)methoxy]-3-pyridinyl]methanol
CID 59936589
(R)-[3,4-bis(difluoromethoxy)phenyl]-(6-bromo-3-pyridinyl)methanol
CID 129382065
[3,4-bis(difluoromethoxy)phenyl]-(6-bromo-3-pyridinyl)methanol
CID 10971303
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-phenylmethoxypyridine
CID 21262814
(R)-[3,4-bis(difluoromethoxy)phenyl]-(3,5-dimethoxyphenyl)methanol
CID 129391775
(3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanol
CID 61100814
3,4-bis(difluoromethoxy)-N-(4-methylsulfonylphenyl)-N-(pyrazin-2-ylmethyl)aniline
CID 59179159
(4-fluoro-3-methylphenyl)-(4-methylsulfonylphenyl)methanol
CID 79746730
[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 9467947
1,2-bis(difluoromethoxy)-4-ethylbenzene
CID 70298002
bis(6-methoxy-3-pyridinyl)methanol;ethane
CID 145185177
(4-methylsulfonylphenyl)methyl carbonochloridate
CID 87610432

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol?
The IUPAC name of [3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol (CID 21262801) is [3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol.
What is the SMILES notation for [3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol?
The canonical SMILES for [3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol is CS(=O)(=O)c1ccc(COc2ccc(C(O)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1.
What is the InChIKey of [3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol?
The InChIKey is KJTVRJOSNQCRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO6S/c1-34(29,30)16-6-2-13(3-7-16)12-31-19-9-5-15(11-27-19)20(28)14-4-8-17(32-21(23)24)18(10-14)33-22(25)26/h2-11,20-22,28H,12H2,1H3.
What are the key properties of [3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol?
[3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol has a molecular weight of 501.45 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(difluoromethoxy)phenyl]-[6-[(4-methylsulfonylphenyl)methoxy]-3-pyridinyl]methanol is sourced from PubChem (CID 21262801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).