N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide

C20H19F3N4O2 — CID 22034033

IUPACN-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C20H19F3N4O2/c1-12(2)19(29)24-9-3-4-13-5-8-18(28)17(10-13)27-25-15-7-6-14(20(21,22)23)11-16(15)26-27/h5-8,10-11,28H,1,3-4,9H2,2H3,(H,24,29)
InChIKeyVBJPDVFCZVFJIH-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.77
Rot. Bonds6

About N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide

N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide (PubChem CID 22034033) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide
PubChem CID22034033
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC NameN-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C20H19F3N4O2/c1-12(2)19(29)24-9-3-4-13-5-8-18(28)17(10-13)27-25-15-7-6-14(20(21,22)23)11-16(15)26-27/h5-8,10-11,28H,1,3-4,9H2,2H3,(H,24,29)
InChIKeyVBJPDVFCZVFJIH-UHFFFAOYSA-N
XLogP3.77
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide 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 N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide?
The IUPAC name of N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide (CID 22034033) is N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1.
What is the InChIKey of N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide?
The InChIKey is VBJPDVFCZVFJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-12(2)19(29)24-9-3-4-13-5-8-18(28)17(10-13)27-25-15-7-6-14(20(21,22)23)11-16(15)26-27/h5-8,10-11,28H,1,3-4,9H2,2H3,(H,24,29).
What are the key properties of N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide?
N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide has a molecular weight of 404.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 22034033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).