N-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide

C26H28F3NO2 — CID 18522219

IUPACN-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide
SMILESO=C(NCCCc1cccc2oc(CCCCc3ccc(C(F)(F)F)cc3)cc12)C1CC1
InChIInChI=1S/C26H28F3NO2/c27-26(28,29)21-14-10-18(11-15-21)5-1-2-8-22-17-23-19(6-3-9-24(23)32-22)7-4-16-30-25(31)20-12-13-20/h3,6,9-11,14-15,17,20H,1-2,4-5,7-8,12-13,16H2,(H,30,31)
InChIKeyKTPFXEGFUMJXLD-UHFFFAOYSA-N
MW443.51 g/mol
LogP6.48
Rot. Bonds10

About N-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide

N-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide (PubChem CID 18522219) has the molecular formula C26H28F3NO2 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide
PubChem CID18522219
Molecular FormulaC26H28F3NO2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC NameN-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide
SMILESO=C(NCCCc1cccc2oc(CCCCc3ccc(C(F)(F)F)cc3)cc12)C1CC1
InChIInChI=1S/C26H28F3NO2/c27-26(28,29)21-14-10-18(11-15-21)5-1-2-8-22-17-23-19(6-3-9-24(23)32-22)7-4-16-30-25(31)20-12-13-20/h3,6,9-11,14-15,17,20H,1-2,4-5,7-8,12-13,16H2,(H,30,31)
InChIKeyKTPFXEGFUMJXLD-UHFFFAOYSA-N
XLogP6.48
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide (CID 18522219) is N-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide is O=C(NCCCc1cccc2oc(CCCCc3ccc(C(F)(F)F)cc3)cc12)C1CC1.
What is the InChIKey of N-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide?
The InChIKey is KTPFXEGFUMJXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO2/c27-26(28,29)21-14-10-18(11-15-21)5-1-2-8-22-17-23-19(6-3-9-24(23)32-22)7-4-16-30-25(31)20-12-13-20/h3,6,9-11,14-15,17,20H,1-2,4-5,7-8,12-13,16H2,(H,30,31).
What are the key properties of N-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide?
N-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide has a molecular weight of 443.51 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[4-(trifluoromethyl)phenyl]butyl]-1-benzofuran-4-yl]propyl]cyclopropanecarboxamide is sourced from PubChem (CID 18522219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).