1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone

C19H19F3N2O3S — CID 155212849

IUPAC1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CS(=O)(=O)c2ccc(-c3ncc(F)cc3F)c(F)c2)CC1
InChIInChI=1S/C19H19F3N2O3S/c1-12(25)24-6-4-13(5-7-24)11-28(26,27)15-2-3-16(17(21)9-15)19-18(22)8-14(20)10-23-19/h2-3,8-10,13H,4-7,11H2,1H3
InChIKeyMGTJJIFPKVIDFL-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.20
Rot. Bonds4

About 1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone

1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone (PubChem CID 155212849) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is 1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone
PubChem CID155212849
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Name1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CS(=O)(=O)c2ccc(-c3ncc(F)cc3F)c(F)c2)CC1
InChIInChI=1S/C19H19F3N2O3S/c1-12(25)24-6-4-13(5-7-24)11-28(26,27)15-2-3-16(17(21)9-15)19-18(22)8-14(20)10-23-19/h2-3,8-10,13H,4-7,11H2,1H3
InChIKeyMGTJJIFPKVIDFL-UHFFFAOYSA-N
XLogP3.20
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone (CID 155212849) is 1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CS(=O)(=O)c2ccc(-c3ncc(F)cc3F)c(F)c2)CC1.
What is the InChIKey of 1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
The InChIKey is MGTJJIFPKVIDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c1-12(25)24-6-4-13(5-7-24)11-28(26,27)15-2-3-16(17(21)9-15)19-18(22)8-14(20)10-23-19/h2-3,8-10,13H,4-7,11H2,1H3.
What are the key properties of 1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone has a molecular weight of 412.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3,5-difluoro-2-pyridinyl)-3-fluorophenyl]sulfonylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155212849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).