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

C20H19F3N4O2 — CID 68850788

IUPACN-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide
SMILESCC=CC(=O)NCCCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C20H19F3N4O2/c1-2-4-19(29)24-10-3-5-13-6-9-18(28)17(11-13)27-25-15-8-7-14(20(21,22)23)12-16(15)26-27/h2,4,6-9,11-12,28H,3,5,10H2,1H3,(H,24,29)
InChIKeyHRTQCYRJFIVSDC-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.77
Rot. Bonds6

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

N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide (PubChem CID 68850788) 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]but-2-enamide.

Molecular Properties

Compound NameN-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide
PubChem CID68850788
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC NameN-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide
SMILESCC=CC(=O)NCCCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C20H19F3N4O2/c1-2-4-19(29)24-10-3-5-13-6-9-18(28)17(11-13)27-25-15-8-7-14(20(21,22)23)12-16(15)26-27/h2,4,6-9,11-12,28H,3,5,10H2,1H3,(H,24,29)
InChIKeyHRTQCYRJFIVSDC-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide?
The IUPAC name of N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide (CID 68850788) is N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide.
What is the SMILES notation for N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide?
The canonical SMILES for N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide is CC=CC(=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]but-2-enamide?
The InChIKey is HRTQCYRJFIVSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-2-4-19(29)24-10-3-5-13-6-9-18(28)17(11-13)27-25-15-8-7-14(20(21,22)23)12-16(15)26-27/h2,4,6-9,11-12,28H,3,5,10H2,1H3,(H,24,29).
What are the key properties of N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide?
N-[3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-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]but-2-enamide is sourced from PubChem (CID 68850788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).