2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide

C16H17F6NOS — CID 162646041

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide
SMILESNC(=O)C(SCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCC1
InChIInChI=1S/C16H17F6NOS/c17-15(18,19)11-5-9(6-12(7-11)16(20,21)22)8-25-13(14(23)24)10-3-1-2-4-10/h5-7,10,13H,1-4,8H2,(H2,23,24)
InChIKeyHFFWMFZWOVDMTI-UHFFFAOYSA-N
MW385.37 g/mol
LogP5.00
Rot. Bonds5

About 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide

2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide (PubChem CID 162646041) has the molecular formula C16H17F6NOS and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide
PubChem CID162646041
Molecular FormulaC16H17F6NOS
Molecular Weight385.37 g/mol
Exact Mass385.09
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide
SMILESNC(=O)C(SCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCC1
InChIInChI=1S/C16H17F6NOS/c17-15(18,19)11-5-9(6-12(7-11)16(20,21)22)8-25-13(14(23)24)10-3-1-2-4-10/h5-7,10,13H,1-4,8H2,(H2,23,24)
InChIKeyHFFWMFZWOVDMTI-UHFFFAOYSA-N
XLogP5.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.37
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide (CID 162646041) is 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide is NC(=O)C(SCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCC1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide?
The InChIKey is HFFWMFZWOVDMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NOS/c17-15(18,19)11-5-9(6-12(7-11)16(20,21)22)8-25-13(14(23)24)10-3-1-2-4-10/h5-7,10,13H,1-4,8H2,(H2,23,24).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide?
2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide has a molecular weight of 385.37 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-cyclopentylacetamide is sourced from PubChem (CID 162646041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).