1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane

C22H30F3NO3S — CID 143011773

IUPAC1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane
SMILESCC(C)S(C)(=O)=O.O=C1C=C(c2cccc(C(F)(F)F)c2)CCN1C1CCCCC1
InChIInChI=1S/C18H20F3NO.C4H10O2S/c19-18(20,21)15-6-4-5-13(11-15)14-9-10-22(17(23)12-14)16-7-2-1-3-8-16;1-4(2)7(3,5)6/h4-6,11-12,16H,1-3,7-10H2;4H,1-3H3
InChIKeyLDGDVYYJJHDALA-UHFFFAOYSA-N
MW445.55 g/mol
LogP5.09
Rot. Bonds3

About 1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane

1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane (PubChem CID 143011773) has the molecular formula C22H30F3NO3S and a molecular weight of 445.55 g/mol. Its IUPAC name is 1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane.

Molecular Properties

Compound Name1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane
PubChem CID143011773
Molecular FormulaC22H30F3NO3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC Name1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane
SMILESCC(C)S(C)(=O)=O.O=C1C=C(c2cccc(C(F)(F)F)c2)CCN1C1CCCCC1
InChIInChI=1S/C18H20F3NO.C4H10O2S/c19-18(20,21)15-6-4-5-13(11-15)14-9-10-22(17(23)12-14)16-7-2-1-3-8-16;1-4(2)7(3,5)6/h4-6,11-12,16H,1-3,7-10H2;4H,1-3H3
InChIKeyLDGDVYYJJHDALA-UHFFFAOYSA-N
XLogP5.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane?
The IUPAC name of 1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane (CID 143011773) is 1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane.
What is the SMILES notation for 1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane?
The canonical SMILES for 1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane is CC(C)S(C)(=O)=O.O=C1C=C(c2cccc(C(F)(F)F)c2)CCN1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane?
The InChIKey is LDGDVYYJJHDALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO.C4H10O2S/c19-18(20,21)15-6-4-5-13(11-15)14-9-10-22(17(23)12-14)16-7-2-1-3-8-16;1-4(2)7(3,5)6/h4-6,11-12,16H,1-3,7-10H2;4H,1-3H3.
What are the key properties of 1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane?
1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane has a molecular weight of 445.55 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridin-6-one;2-methylsulfonylpropane is sourced from PubChem (CID 143011773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).