2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide

C21H18F3N5O2 — CID 135304664

IUPAC2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESC=CCOc1cc(C(F)(F)F)ccc1C(=O)Nc1cccc(-c2nncn2CC=C)n1
InChIInChI=1S/C21H18F3N5O2/c1-3-10-29-13-25-28-19(29)16-6-5-7-18(26-16)27-20(30)15-9-8-14(21(22,23)24)12-17(15)31-11-4-2/h3-9,12-13H,1-2,10-11H2,(H,26,27,30)
InChIKeyLYUIGDKLPMNTHH-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.36
Rot. Bonds8

About 2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide

2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 135304664) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID135304664
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESC=CCOc1cc(C(F)(F)F)ccc1C(=O)Nc1cccc(-c2nncn2CC=C)n1
InChIInChI=1S/C21H18F3N5O2/c1-3-10-29-13-25-28-19(29)16-6-5-7-18(26-16)27-20(30)15-9-8-14(21(22,23)24)12-17(15)31-11-4-2/h3-9,12-13H,1-2,10-11H2,(H,26,27,30)
InChIKeyLYUIGDKLPMNTHH-UHFFFAOYSA-N
XLogP4.36
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide (CID 135304664) is 2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide is C=CCOc1cc(C(F)(F)F)ccc1C(=O)Nc1cccc(-c2nncn2CC=C)n1.
What is the InChIKey of 2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is LYUIGDKLPMNTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-3-10-29-13-25-28-19(29)16-6-5-7-18(26-16)27-20(30)15-9-8-14(21(22,23)24)12-17(15)31-11-4-2/h3-9,12-13H,1-2,10-11H2,(H,26,27,30).
What are the key properties of 2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide?
2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 429.40 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 135304664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).