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

C26H24F3N3O2 — CID 177380075

IUPAC3-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCCCCOc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)c2ccccc2c1
InChIInChI=1S/C26H24F3N3O2/c1-3-4-9-34-22-10-18-7-5-6-8-23(18)24(14-22)25(33)31-20-11-19(26(27,28)29)12-21(13-20)32-15-17(2)30-16-32/h5-8,10-16H,3-4,9H2,1-2H3,(H,31,33)
InChIKeyBRJYXOGWIXEWFQ-UHFFFAOYSA-N
MW467.49 g/mol
LogP6.78
Rot. Bonds7

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

3-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 177380075) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name3-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID177380075
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC Name3-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCCCCOc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)c2ccccc2c1
InChIInChI=1S/C26H24F3N3O2/c1-3-4-9-34-22-10-18-7-5-6-8-23(18)24(14-22)25(33)31-20-11-19(26(27,28)29)12-21(13-20)32-15-17(2)30-16-32/h5-8,10-16H,3-4,9H2,1-2H3,(H,31,33)
InChIKeyBRJYXOGWIXEWFQ-UHFFFAOYSA-N
XLogP6.78
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 3-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 177380075) is 3-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 3-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 3-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CCCCOc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)c2ccccc2c1.
What is the InChIKey of 3-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is BRJYXOGWIXEWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-3-4-9-34-22-10-18-7-5-6-8-23(18)24(14-22)25(33)31-20-11-19(26(27,28)29)12-21(13-20)32-15-17(2)30-16-32/h5-8,10-16H,3-4,9H2,1-2H3,(H,31,33).
What are the key properties of 3-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
3-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 467.49 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 177380075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).