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

C12H13ClF3N3O3S — CID 17433500

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
SMILESCOCCNC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H13ClF3N3O3S/c1-22-3-2-17-11(21)19-9(20)6-23-10-8(13)4-7(5-18-10)12(14,15)16/h4-5H,2-3,6H2,1H3,(H2,17,19,20,21)
InChIKeyKQFPRPXXQYJEMM-UHFFFAOYSA-N
MW371.77 g/mol
LogP2.32
Rot. Bonds6

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

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide (PubChem CID 17433500) has the molecular formula C12H13ClF3N3O3S and a molecular weight of 371.77 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
PubChem CID17433500
Molecular FormulaC12H13ClF3N3O3S
Molecular Weight371.77 g/mol
Exact Mass371.03
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
SMILESCOCCNC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H13ClF3N3O3S/c1-22-3-2-17-11(21)19-9(20)6-23-10-8(13)4-7(5-18-10)12(14,15)16/h4-5H,2-3,6H2,1H3,(H2,17,19,20,21)
InChIKeyKQFPRPXXQYJEMM-UHFFFAOYSA-N
XLogP2.32
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.77
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2484307
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 2484296
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide
CID 3252119
methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate
CID 4852412
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 3300381
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methoxypropan-1-amine
CID 62578666
N-(2-methoxyethylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2651102
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 2388407
2-(4-amino-3-chlorophenyl)sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide
CID 79149469
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2100490
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2484290
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
CID 71994502

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide (CID 17433500) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide is COCCNC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide?
The InChIKey is KQFPRPXXQYJEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O3S/c1-22-3-2-17-11(21)19-9(20)6-23-10-8(13)4-7(5-18-10)12(14,15)16/h4-5H,2-3,6H2,1H3,(H2,17,19,20,21).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide has a molecular weight of 371.77 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide is sourced from PubChem (CID 17433500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).