2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

C20H27F3O4S — CID 58144792

IUPAC2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCOc1cc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)ccc1C(F)(F)F
InChIInChI=1S/C20H27F3O4S/c1-13(2)28(25,26)12-14-4-7-16(8-5-14)18(24)10-15-6-9-17(20(21,22)23)19(11-15)27-3/h6,9,11,13-14,16H,4-5,7-8,10,12H2,1-3H3
InChIKeyBTJHFZVGNILBAS-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.46
Rot. Bonds7

About 2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58144792) has the molecular formula C20H27F3O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58144792
Molecular FormulaC20H27F3O4S
Molecular Weight420.49 g/mol
Exact Mass420.16
IUPAC Name2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCOc1cc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)ccc1C(F)(F)F
InChIInChI=1S/C20H27F3O4S/c1-13(2)28(25,26)12-14-4-7-16(8-5-14)18(24)10-15-6-9-17(20(21,22)23)19(11-15)27-3/h6,9,11,13-14,16H,4-5,7-8,10,12H2,1-3H3
InChIKeyBTJHFZVGNILBAS-UHFFFAOYSA-N
XLogP4.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (CID 58144792) is 2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is COc1cc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)ccc1C(F)(F)F.
What is the InChIKey of 2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is BTJHFZVGNILBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O4S/c1-13(2)28(25,26)12-14-4-7-16(8-5-14)18(24)10-15-6-9-17(20(21,22)23)19(11-15)27-3/h6,9,11,13-14,16H,4-5,7-8,10,12H2,1-3H3.
What are the key properties of 2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 420.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58144792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).