2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone

C18H22ClF3N2OS — CID 5174116

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)CSc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C18H22ClF3N2OS/c1-16(2)5-12-6-17(3,9-16)10-24(12)14(25)8-26-15-13(19)4-11(7-23-15)18(20,21)22/h4,7,12H,5-6,8-10H2,1-3H3
InChIKeyWEYBWKICBLPHIZ-UHFFFAOYSA-N
MW406.90 g/mol
LogP5.27
Rot. Bonds3

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone (PubChem CID 5174116) has the molecular formula C18H22ClF3N2OS and a molecular weight of 406.90 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
PubChem CID5174116
Molecular FormulaC18H22ClF3N2OS
Molecular Weight406.90 g/mol
Exact Mass406.11
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)CSc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C18H22ClF3N2OS/c1-16(2)5-12-6-17(3,9-16)10-24(12)14(25)8-26-15-13(19)4-11(7-23-15)18(20,21)22/h4,7,12H,5-6,8-10H2,1-3H3
InChIKeyWEYBWKICBLPHIZ-UHFFFAOYSA-N
XLogP5.27
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.90
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone (CID 5174116) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone is CC1(C)CC2CC(C)(CN2C(=O)CSc2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
The InChIKey is WEYBWKICBLPHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N2OS/c1-16(2)5-12-6-17(3,9-16)10-24(12)14(25)8-26-15-13(19)4-11(7-23-15)18(20,21)22/h4,7,12H,5-6,8-10H2,1-3H3.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone has a molecular weight of 406.90 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone is sourced from PubChem (CID 5174116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).