2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide

C18H23ClF3N3O — CID 129083923

IUPAC2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide
SMILESC=CC1=CC(Cl)=CN(C(C(=O)NCC(CC(F)(F)F)NC)=C(C)C)C1=C
InChIInChI=1S/C18H23ClF3N3O/c1-6-13-7-14(19)10-25(12(13)4)16(11(2)3)17(26)24-9-15(23-5)8-18(20,21)22/h6-7,10,15,23H,1,4,8-9H2,2-3,5H3,(H,24,26)
InChIKeyQVZIAGPHXWFBDM-UHFFFAOYSA-N
MW389.85 g/mol
LogP3.96
Rot. Bonds7

About 2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide

2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide (PubChem CID 129083923) has the molecular formula C18H23ClF3N3O and a molecular weight of 389.85 g/mol. Its IUPAC name is 2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide.

Molecular Properties

Compound Name2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide
PubChem CID129083923
Molecular FormulaC18H23ClF3N3O
Molecular Weight389.85 g/mol
Exact Mass389.15
IUPAC Name2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide
SMILESC=CC1=CC(Cl)=CN(C(C(=O)NCC(CC(F)(F)F)NC)=C(C)C)C1=C
InChIInChI=1S/C18H23ClF3N3O/c1-6-13-7-14(19)10-25(12(13)4)16(11(2)3)17(26)24-9-15(23-5)8-18(20,21)22/h6-7,10,15,23H,1,4,8-9H2,2-3,5H3,(H,24,26)
InChIKeyQVZIAGPHXWFBDM-UHFFFAOYSA-N
XLogP3.96
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide?
The IUPAC name of 2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide (CID 129083923) is 2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide.
What is the SMILES notation for 2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide?
The canonical SMILES for 2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide is C=CC1=CC(Cl)=CN(C(C(=O)NCC(CC(F)(F)F)NC)=C(C)C)C1=C.
What is the InChIKey of 2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide?
The InChIKey is QVZIAGPHXWFBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3N3O/c1-6-13-7-14(19)10-25(12(13)4)16(11(2)3)17(26)24-9-15(23-5)8-18(20,21)22/h6-7,10,15,23H,1,4,8-9H2,2-3,5H3,(H,24,26).
What are the key properties of 2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide?
2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide has a molecular weight of 389.85 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-ethenyl-2-methylidene-1-pyridinyl)-3-methyl-N-[4,4,4-trifluoro-2-(methylamino)butyl]but-2-enamide is sourced from PubChem (CID 129083923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).