N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide

C24H20F3N3O3 — CID 83278592

IUPACN-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)Nc1cc(-c2ccco2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3N3O3/c25-24(26,27)17-10-12-18(13-11-17)30-22(16-20(29-30)21-8-4-15-33-21)28-23(31)9-5-14-32-19-6-2-1-3-7-19/h1-4,6-8,10-13,15-16H,5,9,14H2,(H,28,31)
InChIKeyMKNIXRKFFNSMTK-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.95
Rot. Bonds8

About N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide

N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide (PubChem CID 83278592) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide
PubChem CID83278592
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC NameN-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)Nc1cc(-c2ccco2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3N3O3/c25-24(26,27)17-10-12-18(13-11-17)30-22(16-20(29-30)21-8-4-15-33-21)28-23(31)9-5-14-32-19-6-2-1-3-7-19/h1-4,6-8,10-13,15-16H,5,9,14H2,(H,28,31)
InChIKeyMKNIXRKFFNSMTK-UHFFFAOYSA-N
XLogP5.95
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.95
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 N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide?
The IUPAC name of N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide (CID 83278592) is N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide is O=C(CCCOc1ccccc1)Nc1cc(-c2ccco2)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide?
The InChIKey is MKNIXRKFFNSMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c25-24(26,27)17-10-12-18(13-11-17)30-22(16-20(29-30)21-8-4-15-33-21)28-23(31)9-5-14-32-19-6-2-1-3-7-19/h1-4,6-8,10-13,15-16H,5,9,14H2,(H,28,31).
What are the key properties of N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide?
N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide has a molecular weight of 455.44 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide is sourced from PubChem (CID 83278592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).