1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone

C18H18F3NO3S — CID 58143970

IUPAC1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C18H18F3NO3S/c1-12(2)26(24,25)11-13-3-5-14(6-4-13)17(23)9-16-8-7-15(10-22-16)18(19,20)21/h3-8,10,12H,9,11H2,1-2H3
InChIKeyIJELPBNUNHNWLR-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.85
Rot. Bonds6

About 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone

1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58143970) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID58143970
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C18H18F3NO3S/c1-12(2)26(24,25)11-13-3-5-14(6-4-13)17(23)9-16-8-7-15(10-22-16)18(19,20)21/h3-8,10,12H,9,11H2,1-2H3
InChIKeyIJELPBNUNHNWLR-UHFFFAOYSA-N
XLogP3.85
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58143970) is 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is CC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is IJELPBNUNHNWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3S/c1-12(2)26(24,25)11-13-3-5-14(6-4-13)17(23)9-16-8-7-15(10-22-16)18(19,20)21/h3-8,10,12H,9,11H2,1-2H3.
What are the key properties of 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 385.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58143970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).