[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone

C20H14F3NO3S — CID 11211879

IUPAC[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H14F3NO3S/c1-28(26,27)16-9-7-13(8-10-16)17-11-15(20(21,22)23)12-24-18(17)19(25)14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyGKKBODHPYCNSJW-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.40
Rot. Bonds4

About [3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone

[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone (PubChem CID 11211879) has the molecular formula C20H14F3NO3S and a molecular weight of 405.40 g/mol. Its IUPAC name is [3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone
PubChem CID11211879
Molecular FormulaC20H14F3NO3S
Molecular Weight405.40 g/mol
Exact Mass405.06
IUPAC Name[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H14F3NO3S/c1-28(26,27)16-9-7-13(8-10-16)17-11-15(20(21,22)23)12-24-18(17)19(25)14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyGKKBODHPYCNSJW-UHFFFAOYSA-N
XLogP4.40
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone?
The IUPAC name of [3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone (CID 11211879) is [3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone.
What is the SMILES notation for [3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone?
The canonical SMILES for [3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone is CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2C(=O)c2ccccc2)cc1.
What is the InChIKey of [3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone?
The InChIKey is GKKBODHPYCNSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO3S/c1-28(26,27)16-9-7-13(8-10-16)17-11-15(20(21,22)23)12-24-18(17)19(25)14-5-3-2-4-6-14/h2-12H,1H3.
What are the key properties of [3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone?
[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone has a molecular weight of 405.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-phenylmethanone is sourced from PubChem (CID 11211879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).