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

C19H13ClF5NO4S — CID 118456614

IUPAC3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpyran-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)C=COC(c2ncc(OC(F)F)cc2Cl)=C1
InChIInChI=1S/C19H13ClF5NO4S/c1-18(31(27,28)13-4-2-3-11(7-13)19(23,24)25)5-6-29-15(9-18)16-14(20)8-12(10-26-16)30-17(21)22/h2-10,17H,1H3
InChIKeyRRLRJBQNOJSPOP-UHFFFAOYSA-N
MW481.83 g/mol
LogP5.47
Rot. Bonds5

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

3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpyran-2-yl]pyridine (PubChem CID 118456614) has the molecular formula C19H13ClF5NO4S and a molecular weight of 481.83 g/mol. Its IUPAC name is 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpyran-2-yl]pyridine.

Molecular Properties

Compound Name3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpyran-2-yl]pyridine
PubChem CID118456614
Molecular FormulaC19H13ClF5NO4S
Molecular Weight481.83 g/mol
Exact Mass481.02
IUPAC Name3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpyran-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)C=COC(c2ncc(OC(F)F)cc2Cl)=C1
InChIInChI=1S/C19H13ClF5NO4S/c1-18(31(27,28)13-4-2-3-11(7-13)19(23,24)25)5-6-29-15(9-18)16-14(20)8-12(10-26-16)30-17(21)22/h2-10,17H,1H3
InChIKeyRRLRJBQNOJSPOP-UHFFFAOYSA-N
XLogP5.47
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.83
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpyran-2-yl]pyridine?
The IUPAC name of 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpyran-2-yl]pyridine (CID 118456614) is 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpyran-2-yl]pyridine.
What is the SMILES notation for 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpyran-2-yl]pyridine?
The canonical SMILES for 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpyran-2-yl]pyridine is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)C=COC(c2ncc(OC(F)F)cc2Cl)=C1.
What is the InChIKey of 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpyran-2-yl]pyridine?
The InChIKey is RRLRJBQNOJSPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF5NO4S/c1-18(31(27,28)13-4-2-3-11(7-13)19(23,24)25)5-6-29-15(9-18)16-14(20)8-12(10-26-16)30-17(21)22/h2-10,17H,1H3.
What are the key properties of 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpyran-2-yl]pyridine?
3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpyran-2-yl]pyridine has a molecular weight of 481.83 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpyran-2-yl]pyridine is sourced from PubChem (CID 118456614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).