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

C24H27F3N4O2 — CID 173241225

IUPACN-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide
SMILESCC=CC(=O)NCCCc1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H27F3N4O2/c1-5-7-21(32)28-11-6-8-15-12-17(23(2,3)4)22(33)20(13-15)31-29-18-10-9-16(24(25,26)27)14-19(18)30-31/h5,7,9-10,12-14,33H,6,8,11H2,1-4H3,(H,28,32)
InChIKeyODROYBJCRMCEAU-UHFFFAOYSA-N
MW460.50 g/mol
LogP5.07
Rot. Bonds6

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

N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide (PubChem CID 173241225) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide.

Molecular Properties

Compound NameN-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide
PubChem CID173241225
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC NameN-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide
SMILESCC=CC(=O)NCCCc1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H27F3N4O2/c1-5-7-21(32)28-11-6-8-15-12-17(23(2,3)4)22(33)20(13-15)31-29-18-10-9-16(24(25,26)27)14-19(18)30-31/h5,7,9-10,12-14,33H,6,8,11H2,1-4H3,(H,28,32)
InChIKeyODROYBJCRMCEAU-UHFFFAOYSA-N
XLogP5.07
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.07
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-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide?
The IUPAC name of N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide (CID 173241225) is N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide.
What is the SMILES notation for N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide?
The canonical SMILES for N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide is CC=CC(=O)NCCCc1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide?
The InChIKey is ODROYBJCRMCEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-5-7-21(32)28-11-6-8-15-12-17(23(2,3)4)22(33)20(13-15)31-29-18-10-9-16(24(25,26)27)14-19(18)30-31/h5,7,9-10,12-14,33H,6,8,11H2,1-4H3,(H,28,32).
What are the key properties of N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide?
N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide has a molecular weight of 460.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]but-2-enamide is sourced from PubChem (CID 173241225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).