[2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate

C17H20F3NO3S — CID 86932174

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate
SMILESO=C(COC(=O)CSc1cccc(C(F)(F)F)c1)NC1CCCCC1
InChIInChI=1S/C17H20F3NO3S/c18-17(19,20)12-5-4-8-14(9-12)25-11-16(23)24-10-15(22)21-13-6-2-1-3-7-13/h4-5,8-9,13H,1-3,6-7,10-11H2,(H,21,22)
InChIKeyVDWDEJJZGUBYQO-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.79
Rot. Bonds6

About [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate

[2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 86932174) has the molecular formula C17H20F3NO3S and a molecular weight of 375.41 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID86932174
Molecular FormulaC17H20F3NO3S
Molecular Weight375.41 g/mol
Exact Mass375.11
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate
SMILESO=C(COC(=O)CSc1cccc(C(F)(F)F)c1)NC1CCCCC1
InChIInChI=1S/C17H20F3NO3S/c18-17(19,20)12-5-4-8-14(9-12)25-11-16(23)24-10-15(22)21-13-6-2-1-3-7-13/h4-5,8-9,13H,1-3,6-7,10-11H2,(H,21,22)
InChIKeyVDWDEJJZGUBYQO-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate (CID 86932174) is [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate is O=C(COC(=O)CSc1cccc(C(F)(F)F)c1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is VDWDEJJZGUBYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3S/c18-17(19,20)12-5-4-8-14(9-12)25-11-16(23)24-10-15(22)21-13-6-2-1-3-7-13/h4-5,8-9,13H,1-3,6-7,10-11H2,(H,21,22).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate?
[2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 375.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 86932174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).