2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide

C21H25F3N4O2 — CID 130390081

IUPAC2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NCC)C1=C(C=C)C(=O)N(C(C)c2cnc(CCC(F)(F)F)c(C)c2)C1
InChIInChI=1S/C21H25F3N4O2/c1-5-15-16(18(25)19(29)26-6-2)11-28(20(15)30)13(4)14-9-12(3)17(27-10-14)7-8-21(22,23)24/h5,9-10,13,25H,1,6-8,11H2,2-4H3,(H,26,29)/b25-18-
InChIKeyXHTPNNKARXVGSE-BWAHOGKJSA-N
MW422.45 g/mol
LogP3.43
Rot. Bonds8

About 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide

2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide (PubChem CID 130390081) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide.

Molecular Properties

Compound Name2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide
PubChem CID130390081
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NCC)C1=C(C=C)C(=O)N(C(C)c2cnc(CCC(F)(F)F)c(C)c2)C1
InChIInChI=1S/C21H25F3N4O2/c1-5-15-16(18(25)19(29)26-6-2)11-28(20(15)30)13(4)14-9-12(3)17(27-10-14)7-8-21(22,23)24/h5,9-10,13,25H,1,6-8,11H2,2-4H3,(H,26,29)/b25-18-
InChIKeyXHTPNNKARXVGSE-BWAHOGKJSA-N
XLogP3.43
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide?
The IUPAC name of 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide (CID 130390081) is 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide.
What is the SMILES notation for 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide?
The canonical SMILES for 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide is [H]/N=C(\C(=O)NCC)C1=C(C=C)C(=O)N(C(C)c2cnc(CCC(F)(F)F)c(C)c2)C1.
What is the InChIKey of 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide?
The InChIKey is XHTPNNKARXVGSE-BWAHOGKJSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-5-15-16(18(25)19(29)26-6-2)11-28(20(15)30)13(4)14-9-12(3)17(27-10-14)7-8-21(22,23)24/h5,9-10,13,25H,1,6-8,11H2,2-4H3,(H,26,29)/b25-18-.
What are the key properties of 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide?
2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide has a molecular weight of 422.45 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide is sourced from PubChem (CID 130390081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).