3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide

C13H14ClF3N4O3 — CID 172734308

IUPAC3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide
SMILESCNC(=O)CCC1=C(C)ON(Nc2ccc(C(F)(F)F)c(Cl)n2)O1
InChIInChI=1S/C13H14ClF3N4O3/c1-7-9(4-6-11(22)18-2)24-21(23-7)20-10-5-3-8(12(14)19-10)13(15,16)17/h3,5H,4,6H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyIFIBIMNKJQVOQZ-UHFFFAOYSA-N
MW366.73 g/mol
LogP3.02
Rot. Bonds5

About 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide

3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide (PubChem CID 172734308) has the molecular formula C13H14ClF3N4O3 and a molecular weight of 366.73 g/mol. Its IUPAC name is 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide
PubChem CID172734308
Molecular FormulaC13H14ClF3N4O3
Molecular Weight366.73 g/mol
Exact Mass366.07
IUPAC Name3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide
SMILESCNC(=O)CCC1=C(C)ON(Nc2ccc(C(F)(F)F)c(Cl)n2)O1
InChIInChI=1S/C13H14ClF3N4O3/c1-7-9(4-6-11(22)18-2)24-21(23-7)20-10-5-3-8(12(14)19-10)13(15,16)17/h3,5H,4,6H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyIFIBIMNKJQVOQZ-UHFFFAOYSA-N
XLogP3.02
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide?
The IUPAC name of 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide (CID 172734308) is 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide?
The canonical SMILES for 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide is CNC(=O)CCC1=C(C)ON(Nc2ccc(C(F)(F)F)c(Cl)n2)O1.
What is the InChIKey of 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide?
The InChIKey is IFIBIMNKJQVOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4O3/c1-7-9(4-6-11(22)18-2)24-21(23-7)20-10-5-3-8(12(14)19-10)13(15,16)17/h3,5H,4,6H2,1-2H3,(H,18,22)(H,19,20).
What are the key properties of 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide?
3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide has a molecular weight of 366.73 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide is sourced from PubChem (CID 172734308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).