N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide

C15H16F3N3O2 — CID 3807441

IUPACN-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)10-23-13-4-2-12(3-5-13)14(22)20-6-1-8-21-9-7-19-11-21/h2-5,7,9,11H,1,6,8,10H2,(H,20,22)
InChIKeyXYMIPOQVXFPVIU-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.64
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide

N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 3807441) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide
PubChem CID3807441
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)10-23-13-4-2-12(3-5-13)14(22)20-6-1-8-21-9-7-19-11-21/h2-5,7,9,11H,1,6,8,10H2,(H,20,22)
InChIKeyXYMIPOQVXFPVIU-UHFFFAOYSA-N
XLogP2.64
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.64
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 N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide (CID 3807441) is N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide is O=C(NCCCn1ccnc1)c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is XYMIPOQVXFPVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c16-15(17,18)10-23-13-4-2-12(3-5-13)14(22)20-6-1-8-21-9-7-19-11-21/h2-5,7,9,11H,1,6,8,10H2,(H,20,22).
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide?
N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 327.31 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 3807441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).