4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one

C19H17F6NO3S — CID 58198591

IUPAC4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one
SMILESCC(C)C(C(=O)Cc1ccc(C(F)(F)F)cn1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F6NO3S/c1-11(2)17(16(27)9-14-6-3-13(10-26-14)19(23,24)25)30(28,29)15-7-4-12(5-8-15)18(20,21)22/h3-8,10-11,17H,9H2,1-2H3
InChIKeyUMLXIBMYQSGMMP-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.73
Rot. Bonds6

About 4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one

4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one (PubChem CID 58198591) has the molecular formula C19H17F6NO3S and a molecular weight of 453.40 g/mol. Its IUPAC name is 4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one
PubChem CID58198591
Molecular FormulaC19H17F6NO3S
Molecular Weight453.40 g/mol
Exact Mass453.08
IUPAC Name4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one
SMILESCC(C)C(C(=O)Cc1ccc(C(F)(F)F)cn1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F6NO3S/c1-11(2)17(16(27)9-14-6-3-13(10-26-14)19(23,24)25)30(28,29)15-7-4-12(5-8-15)18(20,21)22/h3-8,10-11,17H,9H2,1-2H3
InChIKeyUMLXIBMYQSGMMP-UHFFFAOYSA-N
XLogP4.73
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one?
The IUPAC name of 4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one (CID 58198591) is 4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for 4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one?
The canonical SMILES for 4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one is CC(C)C(C(=O)Cc1ccc(C(F)(F)F)cn1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one?
The InChIKey is UMLXIBMYQSGMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO3S/c1-11(2)17(16(27)9-14-6-3-13(10-26-14)19(23,24)25)30(28,29)15-7-4-12(5-8-15)18(20,21)22/h3-8,10-11,17H,9H2,1-2H3.
What are the key properties of 4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one?
4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one has a molecular weight of 453.40 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58198591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).