2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

C14H16ClF3N2O2S — CID 4856430

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)CC(C)O1
InChIInChI=1S/C14H16ClF3N2O2S/c1-8-5-20(6-9(2)22-8)12(21)7-23-13-11(15)3-10(4-19-13)14(16,17)18/h3-4,8-9H,5-7H2,1-2H3
InChIKeyKUAPBYSXRIMIQO-UHFFFAOYSA-N
MW368.81 g/mol
LogP3.48
Rot. Bonds3

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (PubChem CID 4856430) has the molecular formula C14H16ClF3N2O2S and a molecular weight of 368.81 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
PubChem CID4856430
Molecular FormulaC14H16ClF3N2O2S
Molecular Weight368.81 g/mol
Exact Mass368.06
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)CC(C)O1
InChIInChI=1S/C14H16ClF3N2O2S/c1-8-5-20(6-9(2)22-8)12(21)7-23-13-11(15)3-10(4-19-13)14(16,17)18/h3-4,8-9H,5-7H2,1-2H3
InChIKeyKUAPBYSXRIMIQO-UHFFFAOYSA-N
XLogP3.48
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (CID 4856430) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is CC1CN(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)CC(C)O1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The InChIKey is KUAPBYSXRIMIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O2S/c1-8-5-20(6-9(2)22-8)12(21)7-23-13-11(15)3-10(4-19-13)14(16,17)18/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone has a molecular weight of 368.81 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is sourced from PubChem (CID 4856430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).