2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide

C12H11ClF3N3O2 — CID 4679895

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide
SMILESCC(=O)C(C)=NNC(=O)Cc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H11ClF3N3O2/c1-6(7(2)20)18-19-11(21)4-10-9(13)3-8(5-17-10)12(14,15)16/h3,5H,4H2,1-2H3,(H,19,21)
InChIKeyDTYSLARTQNUFHN-UHFFFAOYSA-N
MW321.69 g/mol
LogP2.38
Rot. Bonds4

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide (PubChem CID 4679895) has the molecular formula C12H11ClF3N3O2 and a molecular weight of 321.69 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide
PubChem CID4679895
Molecular FormulaC12H11ClF3N3O2
Molecular Weight321.69 g/mol
Exact Mass321.05
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide
SMILESCC(=O)C(C)=NNC(=O)Cc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H11ClF3N3O2/c1-6(7(2)20)18-19-11(21)4-10-9(13)3-8(5-17-10)12(14,15)16/h3,5H,4H2,1-2H3,(H,19,21)
InChIKeyDTYSLARTQNUFHN-UHFFFAOYSA-N
XLogP2.38
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetyl]amino]propyl]acetamide
CID 3759280
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-cyclopropylacetamide
CID 1491758
N',2-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetohydrazide
CID 5144250
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methylpiperazin-1-yl)acetamide
CID 3655511
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(1-phenylethyl)acetamide
CID 3848305
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(6-fluoro-2-pyridinyl)acetohydrazide
CID 1491763
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)acetamide
CID 1491777
2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]acetamide
CID 53405659
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide
CID 91664064
2-(4-chlorophenyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 110208650
2,4-dichloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methylpyridine-3-carboxamide
CID 22027361
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide (CID 4679895) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide is CC(=O)C(C)=NNC(=O)Cc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide?
The InChIKey is DTYSLARTQNUFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O2/c1-6(7(2)20)18-19-11(21)4-10-9(13)3-8(5-17-10)12(14,15)16/h3,5H,4H2,1-2H3,(H,19,21).
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxobutan-2-ylideneamino)acetamide has a molecular weight of 321.69 g/mol, XLogP of 2.38, 4 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]-N-(3-oxobutan-2-ylideneamino)acetamide is sourced from PubChem (CID 4679895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).