2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C13H14ClF3N2O2S — CID 3773685

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)NCC1CCCO1
InChIInChI=1S/C13H14ClF3N2O2S/c14-10-4-8(13(15,16)17)5-19-12(10)22-7-11(20)18-6-9-2-1-3-21-9/h4-5,9H,1-3,6-7H2,(H,18,20)
InChIKeyYVMWQYBFRUJCDJ-UHFFFAOYSA-N
MW354.78 g/mol
LogP3.14
Rot. Bonds5

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3773685) has the molecular formula C13H14ClF3N2O2S and a molecular weight of 354.78 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3773685
Molecular FormulaC13H14ClF3N2O2S
Molecular Weight354.78 g/mol
Exact Mass354.04
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)NCC1CCCO1
InChIInChI=1S/C13H14ClF3N2O2S/c14-10-4-8(13(15,16)17)5-19-12(10)22-7-11(20)18-6-9-2-1-3-21-9/h4-5,9H,1-3,6-7H2,(H,18,20)
InChIKeyYVMWQYBFRUJCDJ-UHFFFAOYSA-N
XLogP3.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.78
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2484257
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2484295
1-[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]imidazolidin-2-one
CID 8002417
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 4968398
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2484307
N-carbamoyl-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylpropanamide
CID 3905338
2-((3-Chloro-5-(trifluoromethyl)pyridin-2-yl)thio)-N-(2-(2-oxopyrrolidin-1-yl)acetyl)acetamide
CID 2621003
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 2504987
2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 4856430
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 8899380
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16196898
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 16256980

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 3773685) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1ncc(C(F)(F)F)cc1Cl)NCC1CCCO1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is YVMWQYBFRUJCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2S/c14-10-4-8(13(15,16)17)5-19-12(10)22-7-11(20)18-6-9-2-1-3-21-9/h4-5,9H,1-3,6-7H2,(H,18,20).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 354.78 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 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]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3773685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).