2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C25H23F3N4O2 — CID 162679531

IUPAC2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCCCCOc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C25H23F3N4O2/c1-3-4-9-34-23-13-21(20-7-5-6-8-22(20)31-23)24(33)30-18-10-17(25(26,27)28)11-19(12-18)32-14-16(2)29-15-32/h5-8,10-15H,3-4,9H2,1-2H3,(H,30,33)
InChIKeyRTKBIHCZDFXHLC-UHFFFAOYSA-N
MW468.48 g/mol
LogP6.18
Rot. Bonds7

About 2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide

2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 162679531) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID162679531
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCCCCOc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C25H23F3N4O2/c1-3-4-9-34-23-13-21(20-7-5-6-8-22(20)31-23)24(33)30-18-10-17(25(26,27)28)11-19(12-18)32-14-16(2)29-15-32/h5-8,10-15H,3-4,9H2,1-2H3,(H,30,33)
InChIKeyRTKBIHCZDFXHLC-UHFFFAOYSA-N
XLogP6.18
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 162679531) is 2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide is CCCCOc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of 2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is RTKBIHCZDFXHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c1-3-4-9-34-23-13-21(20-7-5-6-8-22(20)31-23)24(33)30-18-10-17(25(26,27)28)11-19(12-18)32-14-16(2)29-15-32/h5-8,10-15H,3-4,9H2,1-2H3,(H,30,33).
What are the key properties of 2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 468.48 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 162679531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).